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 3frq_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLKSDDEVLE AATVVLKRCG PIEFTLSGVA KEVGLSRAAL IQRFTNRDTL DATA SEQUENCE LVRMMERGVE QVRHYLNAIP IGAGPQGLWE FLQVLVRSMN TRNDFSVNYL DATA SEQUENCE ISWYELQVPE LRTLAIQRNR AVVEGIRKRL PPGAPAAAEL LLHSVIAGAT DATA SEQUENCE MQWAVDPDGE LADHVLAQIA AILCLMFPEH DDFQL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.013 0.000 0.988 5 K CA 0.000 56.293 56.287 0.009 0.000 0.838 5 K CB 0.000 32.506 32.500 0.010 0.000 1.064 6 L N 2.273 123.504 121.223 0.014 0.000 2.416 6 L HA 0.226 4.541 4.340 -0.042 0.000 0.272 6 L C 0.662 177.549 176.870 0.027 0.000 1.161 6 L CA -0.069 54.783 54.840 0.019 0.000 0.845 6 L CB 0.274 42.342 42.059 0.015 0.000 1.119 6 L HN 0.253 nan 8.230 nan 0.000 0.464 7 K N 1.979 122.402 120.400 0.038 0.000 2.270 7 K HA 0.202 4.497 4.320 -0.042 0.000 0.276 7 K C 0.269 176.905 176.600 0.061 0.000 1.023 7 K CA -0.402 55.913 56.287 0.046 0.000 0.955 7 K CB 1.085 33.616 32.500 0.051 0.000 0.975 7 K HN 0.717 nan 8.250 nan 0.000 0.471 8 S N 1.242 116.976 115.700 0.058 0.000 2.584 8 S HA -0.006 4.438 4.470 -0.042 0.000 0.270 8 S C 0.554 175.219 174.600 0.109 0.000 1.346 8 S CA -0.452 57.789 58.200 0.067 0.000 1.018 8 S CB 0.697 63.929 63.200 0.054 0.000 0.899 8 S HN 0.486 nan 8.310 nan 0.000 0.542 9 D N 0.908 121.388 120.400 0.133 0.000 2.149 9 D HA -0.107 4.508 4.640 -0.042 0.000 0.198 9 D C 1.426 177.822 176.300 0.160 0.000 0.990 9 D CA 1.697 55.837 54.000 0.233 0.000 0.839 9 D CB -0.542 40.393 40.800 0.226 0.000 0.948 9 D HN 0.852 nan 8.370 nan 0.000 0.460 10 D N 0.321 120.781 120.400 0.101 0.000 2.117 10 D HA -0.118 4.497 4.640 -0.042 0.000 0.198 10 D C 1.827 178.154 176.300 0.045 0.000 0.982 10 D CA 0.937 54.976 54.000 0.065 0.000 0.828 10 D CB 0.211 41.045 40.800 0.057 0.000 0.967 10 D HN 0.186 nan 8.370 nan 0.000 0.464 11 E N -0.451 119.779 120.200 0.051 0.000 2.031 11 E HA -0.160 4.165 4.350 -0.042 0.000 0.193 11 E C 2.322 178.940 176.600 0.030 0.000 0.994 11 E CA 1.071 57.493 56.400 0.038 0.000 0.800 11 E CB 0.035 29.759 29.700 0.041 0.000 0.752 11 E HN 0.167 nan 8.360 nan 0.000 0.447 12 V N 1.647 121.592 119.914 0.051 0.000 2.287 12 V HA -0.284 3.811 4.120 -0.042 0.000 0.248 12 V C 2.373 178.423 176.094 -0.073 0.000 1.053 12 V CA 1.645 63.957 62.300 0.019 0.000 1.027 12 V CB -0.542 31.350 31.823 0.115 0.000 0.646 12 V HN 0.275 nan 8.190 nan 0.000 0.447 13 L N -0.165 121.000 121.223 -0.097 0.000 2.131 13 L HA -0.183 4.131 4.340 -0.042 0.000 0.210 13 L C 2.645 179.477 176.870 -0.062 0.000 1.092 13 L CA 1.631 56.392 54.840 -0.132 0.000 0.759 13 L CB -0.606 41.391 42.059 -0.104 0.000 0.903 13 L HN 0.381 nan 8.230 nan 0.000 0.435 14 E N 0.892 121.076 120.200 -0.027 0.000 2.051 14 E HA -0.212 4.113 4.350 -0.042 0.000 0.192 14 E C 2.154 178.748 176.600 -0.009 0.000 0.991 14 E CA 1.761 58.153 56.400 -0.013 0.000 0.799 14 E CB -0.184 29.518 29.700 0.003 0.000 0.748 14 E HN 0.341 nan 8.360 nan 0.000 0.449 15 A N 0.894 123.711 122.820 -0.006 0.000 1.902 15 A HA -0.053 4.242 4.320 -0.042 0.000 0.217 15 A C 2.476 180.069 177.584 0.015 0.000 1.181 15 A CA 2.343 54.380 52.037 0.001 0.000 0.623 15 A CB -1.120 17.880 19.000 -0.001 0.000 0.818 15 A HN 0.398 nan 8.150 nan 0.000 0.443 16 A N -0.933 121.897 122.820 0.017 0.000 1.908 16 A HA -0.115 4.180 4.320 -0.042 0.000 0.218 16 A C 2.286 179.953 177.584 0.139 0.000 1.181 16 A CA 2.358 54.464 52.037 0.116 0.000 0.627 16 A CB -1.275 17.779 19.000 0.090 0.000 0.818 16 A HN 0.447 nan 8.150 nan 0.000 0.445 17 T N -0.546 114.018 114.554 0.016 0.000 2.821 17 T HA -0.080 4.244 4.350 -0.042 0.000 0.267 17 T C 1.837 176.530 174.700 -0.010 0.000 1.046 17 T CA 1.351 63.431 62.100 -0.034 0.000 1.139 17 T CB -0.335 68.497 68.868 -0.060 0.000 0.871 17 T HN 0.155 nan 8.240 nan 0.000 0.454 18 V N 1.230 121.148 119.914 0.008 0.000 2.343 18 V HA -0.147 3.947 4.120 -0.042 0.000 0.247 18 V C 2.652 178.763 176.094 0.028 0.000 1.051 18 V CA 1.291 63.596 62.300 0.008 0.000 1.036 18 V CB -0.618 31.209 31.823 0.008 0.000 0.654 18 V HN 0.313 nan 8.190 nan 0.000 0.451 19 V N -0.224 119.728 119.914 0.064 0.000 2.295 19 V HA -0.257 3.838 4.120 -0.042 0.000 0.246 19 V C 2.388 178.574 176.094 0.154 0.000 1.049 19 V CA 2.207 64.562 62.300 0.092 0.000 1.024 19 V CB -0.604 31.265 31.823 0.077 0.000 0.648 19 V HN 0.549 nan 8.190 nan 0.000 0.447 20 L N 0.277 121.617 121.223 0.196 0.000 2.042 20 L HA -0.195 4.120 4.340 -0.042 0.000 0.210 20 L C 2.352 179.210 176.870 -0.019 0.000 1.076 20 L CA 2.036 56.914 54.840 0.063 0.000 0.749 20 L CB -0.657 41.282 42.059 -0.201 0.000 0.893 20 L HN 0.207 nan 8.230 nan 0.000 0.432 21 K N -0.948 119.434 120.400 -0.031 0.000 2.148 21 K HA -0.164 4.131 4.320 -0.042 0.000 0.204 21 K C 2.277 178.865 176.600 -0.020 0.000 1.050 21 K CA 1.372 57.629 56.287 -0.050 0.000 0.942 21 K CB -0.181 32.286 32.500 -0.055 0.000 0.724 21 K HN 0.330 nan 8.250 nan 0.000 0.446 22 R N 0.566 121.069 120.500 0.005 0.000 2.055 22 R HA -0.099 4.216 4.340 -0.042 0.000 0.226 22 R C 2.172 178.480 176.300 0.014 0.000 1.135 22 R CA 1.943 58.050 56.100 0.012 0.000 0.959 22 R CB -0.129 30.180 30.300 0.014 0.000 0.854 22 R HN 0.460 nan 8.270 nan 0.000 0.431 23 C N -0.810 118.507 119.300 0.028 0.000 3.070 23 C HA 0.569 5.004 4.460 -0.042 0.000 0.280 23 C C 0.957 175.963 174.990 0.026 0.000 1.264 23 C CA -0.223 58.812 59.018 0.028 0.000 1.690 23 C CB -0.560 27.199 27.740 0.032 0.000 2.049 23 C HN 0.731 nan 8.230 nan 0.000 0.636 24 G N 1.936 110.743 108.800 0.012 0.000 2.814 24 G HA2 -0.082 3.852 3.960 -0.042 0.000 0.677 24 G HA3 -0.082 3.852 3.960 -0.042 0.000 0.677 24 G C -1.462 173.406 174.900 -0.053 0.000 1.429 24 G CA -0.020 45.066 45.100 -0.023 0.000 0.868 24 G HN 0.195 nan 8.290 nan 0.000 0.553 25 P HA 0.027 nan 4.420 nan 0.000 0.225 25 P C 1.975 179.062 177.300 -0.355 0.000 1.156 25 P CA 1.188 64.007 63.100 -0.468 0.000 0.787 25 P CB 0.165 31.308 31.700 -0.929 0.000 0.802 26 I N 0.146 120.665 120.570 -0.084 0.000 2.333 26 I HA -0.097 4.047 4.170 -0.042 0.000 0.246 26 I C 2.130 178.290 176.117 0.072 0.000 1.106 26 I CA 1.227 62.572 61.300 0.075 0.000 1.411 26 I CB -0.477 37.614 38.000 0.151 0.000 1.082 26 I HN -0.146 nan 8.210 nan 0.000 0.420 27 E N 0.628 120.863 120.200 0.058 0.000 2.489 27 E HA 0.030 4.355 4.350 -0.042 0.000 0.193 27 E C 0.229 176.864 176.600 0.060 0.000 1.057 27 E CA -0.162 56.268 56.400 0.051 0.000 0.866 27 E CB -0.090 29.628 29.700 0.030 0.000 0.916 27 E HN 0.244 nan 8.360 nan 0.000 0.500 28 F N 2.894 122.798 119.950 -0.075 0.000 2.578 28 F HA 0.021 4.521 4.527 -0.044 0.000 0.381 28 F C 0.532 176.301 175.800 -0.052 0.000 1.069 28 F CA 0.213 58.164 58.000 -0.080 0.000 1.231 28 F CB 0.518 39.440 39.000 -0.131 0.000 1.086 28 F HN -0.221 nan 8.300 nan 0.000 0.564 29 T N 4.083 118.247 114.554 -0.650 0.000 2.896 29 T HA 0.378 4.703 4.350 -0.042 0.000 0.297 29 T C 0.906 175.237 174.700 -0.616 0.000 1.108 29 T CA -0.974 60.851 62.100 -0.458 0.000 1.004 29 T CB 1.323 70.062 68.868 -0.215 0.000 1.159 29 T HN 0.631 nan 8.240 nan 0.000 0.499 30 L N 0.944 121.957 121.223 -0.350 0.000 2.081 30 L HA -0.141 4.174 4.340 -0.042 0.000 0.212 30 L C 2.915 179.673 176.870 -0.187 0.000 1.080 30 L CA 1.510 56.210 54.840 -0.233 0.000 0.754 30 L CB -0.807 41.199 42.059 -0.088 0.000 0.893 30 L HN 0.758 nan 8.230 nan 0.000 0.433 31 S N -0.035 115.571 115.700 -0.157 0.000 2.382 31 S HA -0.127 4.318 4.470 -0.042 0.000 0.228 31 S C 2.005 176.530 174.600 -0.125 0.000 1.027 31 S CA 1.227 59.361 58.200 -0.110 0.000 0.991 31 S CB -0.474 62.676 63.200 -0.083 0.000 0.823 31 S HN 0.638 nan 8.310 nan 0.000 0.469 32 G N 1.148 109.836 108.800 -0.187 0.000 2.394 32 G HA2 -0.118 3.817 3.960 -0.042 0.000 0.215 32 G HA3 -0.118 3.817 3.960 -0.042 0.000 0.215 32 G C 1.446 176.255 174.900 -0.152 0.000 1.165 32 G CA 0.861 45.861 45.100 -0.166 0.000 0.784 32 G HN 0.423 nan 8.290 nan 0.000 0.535 33 V N 1.737 121.521 119.914 -0.217 0.000 2.343 33 V HA -0.145 3.949 4.120 -0.042 0.000 0.247 33 V C 3.339 179.388 176.094 -0.075 0.000 1.051 33 V CA 1.996 64.212 62.300 -0.141 0.000 1.036 33 V CB -0.983 30.735 31.823 -0.173 0.000 0.654 33 V HN 0.468 nan 8.190 nan 0.000 0.451 34 A N -0.163 122.613 122.820 -0.074 0.000 1.865 34 A HA -0.320 3.975 4.320 -0.042 0.000 0.217 34 A C 2.324 179.891 177.584 -0.029 0.000 1.191 34 A CA 2.466 54.482 52.037 -0.036 0.000 0.623 34 A CB -0.576 18.403 19.000 -0.034 0.000 0.826 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 K N -0.800 119.575 120.400 -0.041 0.000 2.063 35 K HA -0.228 4.067 4.320 -0.042 0.000 0.208 35 K C 2.098 178.684 176.600 -0.023 0.000 1.048 35 K CA 1.820 58.089 56.287 -0.031 0.000 0.928 35 K CB -0.112 32.366 32.500 -0.038 0.000 0.713 35 K HN 0.487 nan 8.250 nan 0.000 0.442 36 E N -0.169 120.014 120.200 -0.029 0.000 2.106 36 E HA -0.122 4.203 4.350 -0.042 0.000 0.192 36 E C 1.464 178.059 176.600 -0.008 0.000 0.984 36 E CA 0.945 57.335 56.400 -0.017 0.000 0.806 36 E CB 0.144 29.833 29.700 -0.019 0.000 0.750 36 E HN 0.111 nan 8.360 nan 0.000 0.458 37 V N -1.009 118.901 119.914 -0.007 0.000 3.621 37 V HA 0.287 4.382 4.120 -0.042 0.000 0.285 37 V C 1.014 177.113 176.094 0.009 0.000 1.346 37 V CA 0.883 63.186 62.300 0.005 0.000 1.104 37 V CB 0.042 31.871 31.823 0.010 0.000 0.913 37 V HN 0.518 nan 8.190 nan 0.000 0.432 38 G N 0.858 109.660 108.800 0.003 0.000 2.160 38 G HA2 -0.231 3.703 3.960 -0.042 0.000 0.251 38 G HA3 -0.231 3.703 3.960 -0.042 0.000 0.251 38 G C -0.033 174.872 174.900 0.009 0.000 1.008 38 G CA 0.761 45.864 45.100 0.005 0.000 0.724 38 G HN 0.511 nan 8.290 nan 0.000 0.514 39 L N 0.516 121.746 121.223 0.011 0.000 2.313 39 L HA 0.707 5.022 4.340 -0.042 0.000 0.268 39 L C 1.225 178.102 176.870 0.012 0.000 1.010 39 L CA -0.545 54.306 54.840 0.018 0.000 0.814 39 L CB 1.832 43.912 42.059 0.036 0.000 1.304 39 L HN 0.355 nan 8.230 nan 0.000 0.441 40 S N 0.056 115.764 115.700 0.014 0.000 2.592 40 S HA 0.197 4.642 4.470 -0.042 0.000 0.271 40 S C 0.922 175.529 174.600 0.012 0.000 1.326 40 S CA -0.490 57.715 58.200 0.008 0.000 1.024 40 S CB 1.345 64.550 63.200 0.008 0.000 0.921 40 S HN 0.715 nan 8.310 nan 0.000 0.527 41 R N 1.486 121.987 120.500 0.002 0.000 2.117 41 R HA -0.169 4.146 4.340 -0.042 0.000 0.243 41 R C 2.327 178.637 176.300 0.016 0.000 1.143 41 R CA 1.669 57.771 56.100 0.002 0.000 0.968 41 R CB -1.070 29.224 30.300 -0.010 0.000 0.863 41 R HN 0.886 nan 8.270 nan 0.000 0.444 42 A N 0.582 123.410 122.820 0.013 0.000 1.883 42 A HA -0.155 4.140 4.320 -0.042 0.000 0.217 42 A C 2.366 179.963 177.584 0.020 0.000 1.186 42 A CA 1.820 53.866 52.037 0.014 0.000 0.624 42 A CB -0.883 18.121 19.000 0.008 0.000 0.822 42 A HN 0.547 nan 8.150 nan 0.000 0.444 43 A N -0.234 122.601 122.820 0.024 0.000 1.902 43 A HA -0.069 4.226 4.320 -0.042 0.000 0.217 43 A C 2.176 179.795 177.584 0.059 0.000 1.181 43 A CA 1.538 53.593 52.037 0.030 0.000 0.623 43 A CB -0.648 18.371 19.000 0.032 0.000 0.818 43 A HN 0.486 nan 8.150 nan 0.000 0.443 44 L N -0.816 120.463 121.223 0.093 0.000 2.042 44 L HA -0.203 4.111 4.340 -0.042 0.000 0.210 44 L C 2.500 179.470 176.870 0.167 0.000 1.076 44 L CA 1.373 56.322 54.840 0.181 0.000 0.749 44 L CB -0.615 41.525 42.059 0.135 0.000 0.893 44 L HN 0.377 nan 8.230 nan 0.000 0.432 45 I N -0.460 120.163 120.570 0.088 0.000 2.226 45 I HA -0.333 3.812 4.170 -0.042 0.000 0.245 45 I C 2.749 178.885 176.117 0.032 0.000 1.100 45 I CA 1.263 62.603 61.300 0.066 0.000 1.374 45 I CB -0.233 37.790 38.000 0.039 0.000 1.057 45 I HN 0.333 nan 8.210 nan 0.000 0.413 46 Q N 0.761 120.564 119.800 0.005 0.000 2.061 46 Q HA -0.234 4.081 4.340 -0.042 0.000 0.204 46 Q C 2.347 178.286 176.000 -0.101 0.000 0.984 46 Q CA 1.805 57.587 55.803 -0.035 0.000 0.846 46 Q CB 0.072 28.790 28.738 -0.033 0.000 0.902 46 Q HN 0.413 nan 8.270 nan 0.000 0.421 47 R N -1.617 118.784 120.500 -0.166 0.000 2.100 47 R HA 0.017 4.332 4.340 -0.042 0.000 0.220 47 R C 0.879 176.749 176.300 -0.717 0.000 1.091 47 R CA 0.859 56.666 56.100 -0.489 0.000 0.986 47 R CB 0.341 30.267 30.300 -0.623 0.000 0.888 47 R HN 0.213 nan 8.270 nan 0.000 0.444 48 F N -0.556 119.408 119.950 0.022 0.000 2.729 48 F HA 0.264 4.766 4.527 -0.041 0.000 0.315 48 F C 0.889 176.708 175.800 0.032 0.000 1.102 48 F CA -0.016 58.002 58.000 0.031 0.000 1.204 48 F CB 0.690 39.716 39.000 0.043 0.000 1.052 48 F HN -0.068 nan 8.300 nan 0.000 0.551 49 T N 0.078 114.703 114.554 0.118 0.000 13.429 49 T HA -0.316 4.009 4.350 -0.042 0.000 0.419 49 T C 0.106 174.861 174.700 0.092 0.000 1.442 49 T CA 1.862 64.010 62.100 0.080 0.000 2.357 49 T CB -1.280 67.628 68.868 0.066 0.000 2.797 49 T HN 0.441 nan 8.240 nan 0.000 0.566 50 N N 0.823 119.592 118.700 0.116 0.000 2.972 50 N HA 0.563 5.278 4.740 -0.042 0.000 0.262 50 N C 0.277 175.867 175.510 0.133 0.000 1.478 50 N CA -0.415 52.697 53.050 0.104 0.000 0.841 50 N CB 0.748 39.283 38.487 0.079 0.000 1.512 50 N HN 0.441 nan 8.380 nan 0.000 0.548 51 R N -0.356 120.219 120.500 0.125 0.000 2.091 51 R HA -0.150 4.165 4.340 -0.042 0.000 0.238 51 R C -0.069 176.352 176.300 0.202 0.000 1.136 51 R CA 1.954 58.164 56.100 0.185 0.000 0.959 51 R CB -0.529 29.864 30.300 0.156 0.000 0.856 51 R HN 0.635 nan 8.270 nan 0.000 0.437 52 D N -0.092 120.395 120.400 0.144 0.000 2.117 52 D HA -0.098 4.517 4.640 -0.042 0.000 0.198 52 D C 1.782 178.136 176.300 0.090 0.000 0.982 52 D CA 1.774 55.844 54.000 0.115 0.000 0.828 52 D CB -0.408 40.447 40.800 0.091 0.000 0.967 52 D HN 0.296 nan 8.370 nan 0.000 0.464 53 T N 1.541 116.155 114.554 0.100 0.000 2.788 53 T HA -0.121 4.204 4.350 -0.042 0.000 0.268 53 T C 1.923 176.693 174.700 0.116 0.000 1.044 53 T CA 0.397 62.560 62.100 0.104 0.000 1.139 53 T CB -0.252 68.689 68.868 0.121 0.000 0.867 53 T HN 0.017 nan 8.240 nan 0.000 0.454 54 L N 0.968 122.269 121.223 0.130 0.000 2.046 54 L HA 0.064 4.379 4.340 -0.042 0.000 0.208 54 L C 2.128 178.982 176.870 -0.026 0.000 1.077 54 L CA 1.555 56.428 54.840 0.055 0.000 0.747 54 L CB -0.766 41.355 42.059 0.102 0.000 0.896 54 L HN 0.236 nan 8.230 nan 0.000 0.432 55 L N -1.741 119.464 121.223 -0.029 0.000 2.046 55 L HA -0.222 4.093 4.340 -0.042 0.000 0.208 55 L C 2.431 179.242 176.870 -0.099 0.000 1.077 55 L CA 1.125 55.861 54.840 -0.173 0.000 0.747 55 L CB -0.614 41.335 42.059 -0.182 0.000 0.896 55 L HN 0.121 nan 8.230 nan 0.000 0.432 56 V N -0.454 119.443 119.914 -0.028 0.000 2.287 56 V HA -0.284 3.811 4.120 -0.042 0.000 0.248 56 V C 2.705 178.790 176.094 -0.015 0.000 1.053 56 V CA 1.627 63.919 62.300 -0.014 0.000 1.027 56 V CB -0.672 31.159 31.823 0.012 0.000 0.646 56 V HN 0.420 nan 8.190 nan 0.000 0.447 57 R N -0.589 119.915 120.500 0.006 0.000 2.096 57 R HA -0.067 4.248 4.340 -0.042 0.000 0.235 57 R C 2.219 178.497 176.300 -0.037 0.000 1.127 57 R CA 1.587 57.699 56.100 0.019 0.000 0.968 57 R CB -0.682 29.670 30.300 0.086 0.000 0.861 57 R HN 0.493 nan 8.270 nan 0.000 0.440 58 M N -0.258 119.287 119.600 -0.092 0.000 2.117 58 M HA -0.138 4.317 4.480 -0.042 0.000 0.262 58 M C 2.103 178.345 176.300 -0.097 0.000 1.065 58 M CA 1.556 56.785 55.300 -0.117 0.000 1.114 58 M CB -0.205 32.286 32.600 -0.182 0.000 1.361 58 M HN -0.031 nan 8.290 nan 0.000 0.408 59 M N -0.349 119.194 119.600 -0.094 0.000 2.254 59 M HA -0.082 4.373 4.480 -0.042 0.000 0.265 59 M C 1.799 178.065 176.300 -0.056 0.000 1.066 59 M CA 1.526 56.778 55.300 -0.080 0.000 1.123 59 M CB -1.164 31.390 32.600 -0.077 0.000 1.388 59 M HN 0.289 nan 8.290 nan 0.000 0.425 60 E N 0.095 120.271 120.200 -0.040 0.000 2.051 60 E HA -0.213 4.112 4.350 -0.042 0.000 0.192 60 E C 2.177 178.759 176.600 -0.031 0.000 0.991 60 E CA 1.144 57.527 56.400 -0.028 0.000 0.799 60 E CB -0.191 29.505 29.700 -0.007 0.000 0.748 60 E HN 0.406 nan 8.360 nan 0.000 0.449 61 R N 0.557 121.042 120.500 -0.025 0.000 2.081 61 R HA -0.131 4.184 4.340 -0.042 0.000 0.235 61 R C 2.352 178.632 176.300 -0.034 0.000 1.131 61 R CA 1.587 57.677 56.100 -0.018 0.000 0.960 61 R CB -0.475 29.818 30.300 -0.010 0.000 0.856 61 R HN 0.217 nan 8.270 nan 0.000 0.436 62 G N 0.301 109.070 108.800 -0.050 0.000 2.476 62 G HA2 -0.251 3.684 3.960 -0.042 0.000 0.218 62 G HA3 -0.251 3.684 3.960 -0.042 0.000 0.218 62 G C 1.408 176.272 174.900 -0.059 0.000 1.164 62 G CA 1.087 46.151 45.100 -0.059 0.000 0.768 62 G HN 0.241 nan 8.290 nan 0.000 0.560 63 V N 0.798 120.676 119.914 -0.061 0.000 2.295 63 V HA -0.189 3.906 4.120 -0.042 0.000 0.246 63 V C 2.675 178.709 176.094 -0.099 0.000 1.049 63 V CA 2.336 64.597 62.300 -0.065 0.000 1.024 63 V CB -0.670 31.119 31.823 -0.058 0.000 0.648 63 V HN 0.483 nan 8.190 nan 0.000 0.447 64 E N -0.202 119.925 120.200 -0.123 0.000 2.070 64 E HA -0.306 4.018 4.350 -0.042 0.000 0.197 64 E C 2.354 178.785 176.600 -0.282 0.000 1.004 64 E CA 1.700 57.947 56.400 -0.255 0.000 0.805 64 E CB -0.213 29.389 29.700 -0.163 0.000 0.744 64 E HN 0.652 nan 8.360 nan 0.000 0.451 65 Q N 0.177 119.932 119.800 -0.074 0.000 2.084 65 Q HA -0.139 4.176 4.340 -0.042 0.000 0.202 65 Q C 2.417 178.454 176.000 0.061 0.000 0.978 65 Q CA 1.241 57.069 55.803 0.041 0.000 0.844 65 Q CB 0.026 28.785 28.738 0.034 0.000 0.898 65 Q HN 0.172 nan 8.270 nan 0.000 0.426 66 V N 1.017 120.930 119.914 -0.002 0.000 2.255 66 V HA -0.311 3.784 4.120 -0.042 0.000 0.247 66 V C 2.201 178.340 176.094 0.075 0.000 1.051 66 V CA 2.001 64.317 62.300 0.028 0.000 1.018 66 V CB -0.535 31.284 31.823 -0.007 0.000 0.641 66 V HN 0.320 nan 8.190 nan 0.000 0.445 67 R N -0.911 119.582 120.500 -0.013 0.000 2.081 67 R HA -0.139 4.176 4.340 -0.042 0.000 0.235 67 R C 2.246 178.601 176.300 0.093 0.000 1.131 67 R CA 1.831 57.928 56.100 -0.004 0.000 0.960 67 R CB -0.502 29.731 30.300 -0.111 0.000 0.856 67 R HN 0.673 nan 8.270 nan 0.000 0.436 68 H N -1.542 117.581 119.070 0.088 0.000 2.389 68 H HA -0.166 4.365 4.556 -0.042 0.000 0.299 68 H C 1.741 177.129 175.328 0.100 0.000 1.081 68 H CA 1.336 57.431 56.048 0.078 0.000 1.345 68 H CB 0.003 29.805 29.762 0.067 0.000 1.393 68 H HN 0.219 nan 8.280 nan 0.000 0.520 69 Y N 1.274 121.658 120.300 0.141 0.000 2.163 69 Y HA -0.193 4.333 4.550 -0.040 0.000 0.288 69 Y C 2.202 178.160 175.900 0.096 0.000 1.136 69 Y CA 1.172 59.324 58.100 0.087 0.000 1.147 69 Y CB -0.230 38.259 38.460 0.048 0.000 0.987 69 Y HN 0.037 nan 8.280 nan 0.000 0.509 70 L N 0.040 121.447 121.223 0.306 0.000 2.042 70 L HA -0.288 4.027 4.340 -0.042 0.000 0.210 70 L C 1.920 178.900 176.870 0.183 0.000 1.076 70 L CA 1.487 56.501 54.840 0.289 0.000 0.749 70 L CB -0.698 41.529 42.059 0.281 0.000 0.893 70 L HN 0.249 nan 8.230 nan 0.000 0.432 71 N N 0.245 119.023 118.700 0.130 0.000 2.289 71 N HA -0.121 4.593 4.740 -0.042 0.000 0.184 71 N C 1.711 177.240 175.510 0.031 0.000 1.016 71 N CA 1.348 54.446 53.050 0.079 0.000 0.872 71 N CB -0.245 38.300 38.487 0.096 0.000 0.973 71 N HN 0.323 nan 8.380 nan 0.000 0.433 72 A N 0.262 123.076 122.820 -0.010 0.000 2.123 72 A HA 0.165 4.460 4.320 -0.042 0.000 0.214 72 A C 0.850 178.374 177.584 -0.100 0.000 1.152 72 A CA -0.108 51.881 52.037 -0.080 0.000 0.728 72 A CB -0.201 18.711 19.000 -0.147 0.000 0.814 72 A HN 0.152 nan 8.150 nan 0.000 0.464 73 I N 1.790 122.323 120.570 -0.061 0.000 2.533 73 I HA 0.123 4.268 4.170 -0.042 0.000 0.284 73 I C -2.183 173.958 176.117 0.040 0.000 1.109 73 I CA -1.780 59.515 61.300 -0.009 0.000 1.412 73 I CB 0.709 38.787 38.000 0.131 0.000 1.396 73 I HN 0.056 nan 8.210 nan 0.000 0.543 74 P HA 0.085 nan 4.420 nan 0.000 0.266 74 P C -0.622 176.697 177.300 0.032 0.000 1.193 74 P CA 0.167 63.274 63.100 0.012 0.000 0.770 74 P CB 0.400 32.100 31.700 -0.000 0.000 0.836 75 I N 1.931 122.505 120.570 0.007 0.000 2.307 75 I HA 0.352 4.497 4.170 -0.042 0.000 0.289 75 I C 1.246 177.361 176.117 -0.003 0.000 1.021 75 I CA -0.111 61.183 61.300 -0.010 0.000 1.224 75 I CB 1.040 39.020 38.000 -0.035 0.000 1.376 75 I HN 0.381 nan 8.210 nan 0.000 0.470 76 G N 4.378 113.182 108.800 0.007 0.000 2.641 76 G HA2 0.830 4.765 3.960 -0.042 0.000 0.239 76 G HA3 0.830 4.765 3.960 -0.042 0.000 0.239 76 G C -0.918 173.982 174.900 -0.001 0.000 1.402 76 G CA -0.448 44.660 45.100 0.014 0.000 1.046 76 G HN 0.712 nan 8.290 nan 0.000 0.565 77 A N -2.475 120.349 122.820 0.007 0.000 2.498 77 A HA 0.895 5.190 4.320 -0.042 0.000 0.298 77 A C 0.426 178.003 177.584 -0.012 0.000 1.075 77 A CA 0.557 52.590 52.037 -0.006 0.000 0.714 77 A CB 1.041 20.041 19.000 0.001 0.000 1.299 77 A HN 2.645 nan 8.150 nan 0.000 0.407 78 G N 1.220 109.995 108.800 -0.042 0.000 2.750 78 G HA2 -0.086 3.849 3.960 -0.042 0.000 0.228 78 G HA3 -0.086 3.849 3.960 -0.042 0.000 0.228 78 G C -1.737 173.051 174.900 -0.187 0.000 1.367 78 G CA 0.017 45.064 45.100 -0.088 0.000 0.871 78 G HN 0.635 nan 8.290 nan 0.000 0.560 79 P HA -0.077 nan 4.420 nan 0.000 0.218 79 P C 1.790 179.026 177.300 -0.107 0.000 1.148 79 P CA 1.915 64.674 63.100 -0.569 0.000 0.822 79 P CB 0.060 31.209 31.700 -0.918 0.000 0.784 80 Q N 0.105 119.898 119.800 -0.012 0.000 2.084 80 Q HA -0.091 4.224 4.340 -0.042 0.000 0.202 80 Q C 2.186 178.315 176.000 0.216 0.000 0.978 80 Q CA 2.311 58.252 55.803 0.231 0.000 0.844 80 Q CB -1.544 27.330 28.738 0.227 0.000 0.898 80 Q HN 0.181 nan 8.270 nan 0.000 0.426 81 G N 0.507 109.367 108.800 0.100 0.000 2.422 81 G HA2 -0.231 3.704 3.960 -0.042 0.000 0.218 81 G HA3 -0.231 3.704 3.960 -0.042 0.000 0.218 81 G C 1.339 176.304 174.900 0.109 0.000 1.146 81 G CA 0.879 46.027 45.100 0.081 0.000 0.769 81 G HN 0.414 nan 8.290 nan 0.000 0.547 82 L N -0.079 121.191 121.223 0.078 0.000 2.017 82 L HA 0.033 4.348 4.340 -0.042 0.000 0.208 82 L C 2.431 179.456 176.870 0.258 0.000 1.073 82 L CA 1.837 56.756 54.840 0.132 0.000 0.745 82 L CB -0.690 41.393 42.059 0.040 0.000 0.894 82 L HN 0.514 nan 8.230 nan 0.000 0.432 83 W N 0.666 121.969 121.300 0.004 0.000 2.338 83 W HA -0.251 4.383 4.660 -0.043 0.000 0.304 83 W C 1.970 178.531 176.519 0.070 0.000 1.212 83 W CA 1.753 59.105 57.345 0.012 0.000 1.264 83 W CB 0.042 29.560 29.460 0.096 0.000 1.142 83 W HN 0.321 nan 8.180 nan 0.000 0.512 84 E N -0.085 120.119 120.200 0.006 0.000 2.072 84 E HA -0.256 4.068 4.350 -0.042 0.000 0.191 84 E C 1.962 178.507 176.600 -0.091 0.000 0.985 84 E CA 1.737 58.043 56.400 -0.156 0.000 0.801 84 E CB -0.793 28.899 29.700 -0.014 0.000 0.750 84 E HN 0.284 nan 8.360 nan 0.000 0.452 85 F N 1.438 121.335 119.950 -0.088 0.000 2.095 85 F HA -0.189 4.313 4.527 -0.041 0.000 0.298 85 F C 1.839 177.600 175.800 -0.066 0.000 1.104 85 F CA 1.329 59.295 58.000 -0.056 0.000 1.232 85 F CB -0.153 38.840 39.000 -0.012 0.000 0.987 85 F HN -0.085 nan 8.300 nan 0.000 0.475 86 L N 0.029 121.193 121.223 -0.098 0.000 2.083 86 L HA -0.231 4.083 4.340 -0.042 0.000 0.209 86 L C 2.573 179.252 176.870 -0.317 0.000 1.083 86 L CA 1.451 56.170 54.840 -0.201 0.000 0.752 86 L CB -0.888 41.206 42.059 0.057 0.000 0.899 86 L HN 0.233 nan 8.230 nan 0.000 0.433 87 Q N -0.536 118.998 119.800 -0.443 0.000 2.045 87 Q HA -0.215 4.100 4.340 -0.042 0.000 0.206 87 Q C 2.341 178.151 176.000 -0.316 0.000 0.991 87 Q CA 1.864 57.377 55.803 -0.483 0.000 0.851 87 Q CB -0.358 27.974 28.738 -0.677 0.000 0.911 87 Q HN 0.358 nan 8.270 nan 0.000 0.418 88 V N 1.020 120.763 119.914 -0.286 0.000 2.343 88 V HA -0.256 3.839 4.120 -0.042 0.000 0.247 88 V C 2.195 178.185 176.094 -0.173 0.000 1.051 88 V CA 1.554 63.740 62.300 -0.191 0.000 1.036 88 V CB -0.632 31.101 31.823 -0.149 0.000 0.654 88 V HN 0.319 nan 8.190 nan 0.000 0.451 89 L N 0.090 121.110 121.223 -0.339 0.000 2.012 89 L HA -0.120 4.195 4.340 -0.042 0.000 0.210 89 L C 2.341 179.095 176.870 -0.195 0.000 1.073 89 L CA 1.954 56.614 54.840 -0.300 0.000 0.748 89 L CB -0.574 41.164 42.059 -0.535 0.000 0.891 89 L HN 0.125 nan 8.230 nan 0.000 0.431 90 V N -0.162 119.632 119.914 -0.200 0.000 2.358 90 V HA -0.214 3.881 4.120 -0.042 0.000 0.246 90 V C 2.677 178.674 176.094 -0.161 0.000 1.047 90 V CA 1.843 64.045 62.300 -0.163 0.000 1.035 90 V CB -0.655 31.073 31.823 -0.158 0.000 0.658 90 V HN 0.442 nan 8.190 nan 0.000 0.452 91 R N 0.720 121.127 120.500 -0.156 0.000 2.189 91 R HA -0.111 4.203 4.340 -0.042 0.000 0.223 91 R C 2.450 178.695 176.300 -0.092 0.000 1.092 91 R CA 1.385 57.408 56.100 -0.127 0.000 0.989 91 R CB -0.397 29.834 30.300 -0.114 0.000 0.876 91 R HN 0.687 nan 8.270 nan 0.000 0.457 92 S N 0.096 115.740 115.700 -0.093 0.000 2.481 92 S HA -0.032 4.413 4.470 -0.042 0.000 0.231 92 S C 1.034 175.547 174.600 -0.146 0.000 0.996 92 S CA 0.394 58.517 58.200 -0.129 0.000 0.942 92 S CB 0.008 63.029 63.200 -0.298 0.000 0.768 92 S HN 0.132 nan 8.310 nan 0.000 0.520 93 M N 3.223 122.767 119.600 -0.095 0.000 2.146 93 M HA 0.237 4.692 4.480 -0.042 0.000 0.352 93 M C -0.074 176.253 176.300 0.046 0.000 1.343 93 M CA -0.348 54.953 55.300 0.001 0.000 1.115 93 M CB 0.341 32.990 32.600 0.082 0.000 1.657 93 M HN 0.143 nan 8.290 nan 0.000 0.471 94 N N 2.328 121.070 118.700 0.068 0.000 2.470 94 N HA 0.093 4.808 4.740 -0.042 0.000 0.268 94 N C 0.310 175.936 175.510 0.195 0.000 1.136 94 N CA 0.138 53.233 53.050 0.074 0.000 0.961 94 N CB 0.838 39.345 38.487 0.032 0.000 1.067 94 N HN 0.703 nan 8.380 nan 0.000 0.468 95 T N 0.488 115.130 114.554 0.147 0.000 3.200 95 T HA 0.205 4.530 4.350 -0.042 0.000 0.284 95 T C 1.378 176.185 174.700 0.179 0.000 1.009 95 T CA -0.407 61.833 62.100 0.234 0.000 0.907 95 T CB -0.050 68.879 68.868 0.102 0.000 1.120 95 T HN 0.513 nan 8.240 nan 0.000 0.534 96 R N 1.463 122.034 120.500 0.118 0.000 2.091 96 R HA -0.017 4.298 4.340 -0.042 0.000 0.238 96 R C 0.387 176.744 176.300 0.093 0.000 1.136 96 R CA 1.361 57.512 56.100 0.084 0.000 0.959 96 R CB 0.059 30.392 30.300 0.055 0.000 0.856 96 R HN 0.419 nan 8.270 nan 0.000 0.437 97 N N -0.383 118.382 118.700 0.108 0.000 3.184 97 N HA -0.001 4.713 4.740 -0.042 0.000 0.353 97 N C -1.264 174.328 175.510 0.138 0.000 1.441 97 N CA -0.591 52.515 53.050 0.094 0.000 0.723 97 N CB -0.021 38.500 38.487 0.057 0.000 1.547 97 N HN -0.035 nan 8.380 nan 0.000 0.624 98 D N 0.895 121.357 120.400 0.103 0.000 2.346 98 D HA -0.005 4.610 4.640 -0.042 0.000 0.267 98 D C 0.521 176.919 176.300 0.162 0.000 1.320 98 D CA 0.065 54.138 54.000 0.123 0.000 0.951 98 D CB -0.353 40.487 40.800 0.067 0.000 1.079 98 D HN 0.321 nan 8.370 nan 0.000 0.509 99 F N 2.841 122.869 119.950 0.130 0.000 2.333 99 F HA -0.190 4.309 4.527 -0.047 0.000 0.300 99 F C 2.452 178.360 175.800 0.179 0.000 1.083 99 F CA 1.429 59.535 58.000 0.176 0.000 1.395 99 F CB 0.081 39.295 39.000 0.357 0.000 1.056 99 F HN 0.438 nan 8.300 nan 0.000 0.529 100 S N -1.069 114.800 115.700 0.282 0.000 2.447 100 S HA -0.158 4.287 4.470 -0.042 0.000 0.233 100 S C 2.134 176.830 174.600 0.160 0.000 1.006 100 S CA 1.035 59.414 58.200 0.300 0.000 0.957 100 S CB -1.051 62.252 63.200 0.173 0.000 0.773 100 S HN 0.267 nan 8.310 nan 0.000 0.507 101 V N 2.973 122.900 119.914 0.022 0.000 2.469 101 V HA -0.223 3.872 4.120 -0.042 0.000 0.251 101 V C 2.085 178.108 176.094 -0.119 0.000 1.064 101 V CA 2.273 64.552 62.300 -0.035 0.000 1.066 101 V CB -1.055 30.732 31.823 -0.060 0.000 0.667 101 V HN 0.513 nan 8.190 nan 0.000 0.461 102 N N -0.411 118.105 118.700 -0.307 0.000 2.137 102 N HA -0.206 4.509 4.740 -0.042 0.000 0.190 102 N C 1.586 176.841 175.510 -0.425 0.000 1.017 102 N CA 2.132 54.889 53.050 -0.488 0.000 0.859 102 N CB -0.541 37.404 38.487 -0.902 0.000 1.002 102 N HN 0.674 nan 8.380 nan 0.000 0.428 103 Y N 0.349 120.640 120.300 -0.015 0.000 2.263 103 Y HA -0.019 4.510 4.550 -0.036 0.000 0.292 103 Y C 2.169 178.139 175.900 0.117 0.000 1.130 103 Y CA 0.289 58.427 58.100 0.063 0.000 1.179 103 Y CB -0.446 38.057 38.460 0.071 0.000 0.998 103 Y HN -0.009 nan 8.280 nan 0.000 0.532 104 L N 0.017 121.352 121.223 0.187 0.000 2.056 104 L HA -0.133 4.182 4.340 -0.042 0.000 0.207 104 L C 2.032 179.059 176.870 0.261 0.000 1.078 104 L CA 1.505 56.481 54.840 0.227 0.000 0.749 104 L CB -0.691 41.445 42.059 0.128 0.000 0.901 104 L HN 0.193 nan 8.230 nan 0.000 0.433 105 I N -1.267 119.352 120.570 0.082 0.000 2.163 105 I HA -0.327 3.818 4.170 -0.042 0.000 0.243 105 I C 2.387 178.553 176.117 0.082 0.000 1.085 105 I CA 1.425 62.739 61.300 0.023 0.000 1.347 105 I CB -0.406 37.533 38.000 -0.102 0.000 1.044 105 I HN 0.207 nan 8.210 nan 0.000 0.408 106 S N -0.089 115.645 115.700 0.057 0.000 2.356 106 S HA -0.259 4.186 4.470 -0.042 0.000 0.223 106 S C 1.564 176.247 174.600 0.139 0.000 1.032 106 S CA 1.589 59.830 58.200 0.068 0.000 1.005 106 S CB -0.546 62.682 63.200 0.046 0.000 0.867 106 S HN 0.614 nan 8.310 nan 0.000 0.449 107 W N 1.333 122.678 121.300 0.076 0.000 2.335 107 W HA -0.255 4.397 4.660 -0.012 0.000 0.311 107 W C 2.099 178.670 176.519 0.086 0.000 1.213 107 W CA 1.540 58.934 57.345 0.081 0.000 1.274 107 W CB -0.802 28.714 29.460 0.093 0.000 1.148 107 W HN 0.361 nan 8.180 nan 0.000 0.498 108 Y N 1.510 121.730 120.300 -0.133 0.000 2.145 108 Y HA -0.248 4.274 4.550 -0.045 0.000 0.286 108 Y C 2.416 178.079 175.900 -0.395 0.000 1.145 108 Y CA 2.751 60.579 58.100 -0.453 0.000 1.148 108 Y CB -0.694 37.739 38.460 -0.046 0.000 0.981 108 Y HN 0.084 nan 8.280 nan 0.000 0.507 109 E N 0.140 120.320 120.200 -0.033 0.000 2.114 109 E HA -0.269 4.056 4.350 -0.042 0.000 0.199 109 E C 2.066 178.533 176.600 -0.221 0.000 1.008 109 E CA 1.768 58.110 56.400 -0.096 0.000 0.810 109 E CB -0.403 29.275 29.700 -0.037 0.000 0.739 109 E HN 0.525 nan 8.360 nan 0.000 0.456 110 L N 0.769 121.830 121.223 -0.270 0.000 2.362 110 L HA -0.175 4.139 4.340 -0.042 0.000 0.219 110 L C 2.071 178.729 176.870 -0.354 0.000 1.134 110 L CA 0.543 55.225 54.840 -0.263 0.000 0.807 110 L CB -0.236 41.696 42.059 -0.211 0.000 0.927 110 L HN 0.130 nan 8.230 nan 0.000 0.447 111 Q N -0.514 118.949 119.800 -0.562 0.000 2.424 111 Q HA 0.143 4.458 4.340 -0.042 0.000 0.204 111 Q C 0.199 175.947 176.000 -0.420 0.000 0.933 111 Q CA 0.447 55.914 55.803 -0.560 0.000 0.929 111 Q CB 0.509 28.732 28.738 -0.858 0.000 1.037 111 Q HN 0.254 nan 8.270 nan 0.000 0.511 112 V N 2.495 122.181 119.914 -0.379 0.000 2.380 112 V HA 0.166 4.260 4.120 -0.042 0.000 0.286 112 V C -1.851 174.142 176.094 -0.169 0.000 1.015 112 V CA -1.313 60.825 62.300 -0.270 0.000 0.834 112 V CB 1.869 33.520 31.823 -0.286 0.000 1.009 112 V HN -0.076 nan 8.190 nan 0.000 0.428 113 P HA -0.201 nan 4.420 nan 0.000 0.216 113 P C 1.565 178.822 177.300 -0.072 0.000 1.154 113 P CA 1.286 64.331 63.100 -0.092 0.000 0.865 113 P CB 0.571 32.228 31.700 -0.072 0.000 0.789 114 E N -0.520 119.642 120.200 -0.063 0.000 2.077 114 E HA -0.156 4.168 4.350 -0.042 0.000 0.193 114 E C 1.854 178.426 176.600 -0.046 0.000 0.989 114 E CA 0.948 57.321 56.400 -0.044 0.000 0.800 114 E CB -0.517 29.164 29.700 -0.031 0.000 0.746 114 E HN 0.150 nan 8.360 nan 0.000 0.452 115 L N 0.045 121.233 121.223 -0.057 0.000 2.156 115 L HA -0.051 4.264 4.340 -0.042 0.000 0.208 115 L C 2.825 179.659 176.870 -0.060 0.000 1.095 115 L CA 0.722 55.531 54.840 -0.051 0.000 0.770 115 L CB -0.405 41.632 42.059 -0.037 0.000 0.914 115 L HN 0.107 nan 8.230 nan 0.000 0.439 116 R N 0.136 120.589 120.500 -0.079 0.000 2.096 116 R HA -0.138 4.177 4.340 -0.042 0.000 0.235 116 R C 2.163 178.431 176.300 -0.052 0.000 1.127 116 R CA 1.904 57.960 56.100 -0.074 0.000 0.968 116 R CB -0.208 30.038 30.300 -0.090 0.000 0.861 116 R HN 0.271 nan 8.270 nan 0.000 0.440 117 T N 1.557 116.082 114.554 -0.048 0.000 2.788 117 T HA -0.110 4.215 4.350 -0.042 0.000 0.268 117 T C 1.804 176.483 174.700 -0.036 0.000 1.044 117 T CA 1.179 63.257 62.100 -0.038 0.000 1.139 117 T CB -0.081 68.766 68.868 -0.033 0.000 0.867 117 T HN 0.194 nan 8.240 nan 0.000 0.454 118 L N 0.672 121.872 121.223 -0.038 0.000 2.109 118 L HA 0.008 4.323 4.340 -0.042 0.000 0.207 118 L C 3.081 179.928 176.870 -0.038 0.000 1.086 118 L CA 1.008 55.825 54.840 -0.038 0.000 0.760 118 L CB -0.698 41.337 42.059 -0.040 0.000 0.910 118 L HN 0.230 nan 8.230 nan 0.000 0.437 119 A N 0.469 123.266 122.820 -0.039 0.000 1.908 119 A HA -0.193 4.102 4.320 -0.042 0.000 0.218 119 A C 2.231 179.800 177.584 -0.025 0.000 1.181 119 A CA 1.572 53.590 52.037 -0.032 0.000 0.627 119 A CB -0.663 18.319 19.000 -0.031 0.000 0.818 119 A HN 0.346 nan 8.150 nan 0.000 0.445 120 I N -0.638 119.915 120.570 -0.028 0.000 2.179 120 I HA -0.326 3.819 4.170 -0.042 0.000 0.242 120 I C 2.806 178.903 176.117 -0.034 0.000 1.088 120 I CA 1.605 62.889 61.300 -0.028 0.000 1.357 120 I CB -0.434 37.550 38.000 -0.028 0.000 1.051 120 I HN 0.442 nan 8.210 nan 0.000 0.409 121 Q N 0.087 119.867 119.800 -0.033 0.000 2.096 121 Q HA -0.257 4.058 4.340 -0.042 0.000 0.204 121 Q C 2.338 178.317 176.000 -0.035 0.000 0.982 121 Q CA 1.525 57.307 55.803 -0.034 0.000 0.850 121 Q CB -0.204 28.514 28.738 -0.033 0.000 0.901 121 Q HN 0.390 nan 8.270 nan 0.000 0.422 122 R N 0.487 120.967 120.500 -0.033 0.000 2.082 122 R HA -0.149 4.166 4.340 -0.042 0.000 0.234 122 R C 1.904 178.189 176.300 -0.024 0.000 1.136 122 R CA 1.625 57.709 56.100 -0.027 0.000 0.935 122 R CB -0.015 30.270 30.300 -0.025 0.000 0.842 122 R HN 0.224 nan 8.270 nan 0.000 0.430 123 N N 0.379 119.060 118.700 -0.033 0.000 2.166 123 N HA -0.135 4.580 4.740 -0.042 0.000 0.186 123 N C 1.700 177.111 175.510 -0.165 0.000 1.019 123 N CA 1.239 54.234 53.050 -0.092 0.000 0.856 123 N CB -0.152 38.289 38.487 -0.076 0.000 0.993 123 N HN 0.233 nan 8.380 nan 0.000 0.426 124 R N 0.402 120.842 120.500 -0.100 0.000 2.096 124 R HA 0.023 4.338 4.340 -0.042 0.000 0.235 124 R C 2.110 178.374 176.300 -0.059 0.000 1.127 124 R CA 1.207 57.255 56.100 -0.086 0.000 0.968 124 R CB -0.275 29.992 30.300 -0.055 0.000 0.861 124 R HN 0.180 nan 8.270 nan 0.000 0.440 125 A N 0.587 123.386 122.820 -0.036 0.000 1.933 125 A HA -0.108 4.186 4.320 -0.042 0.000 0.218 125 A C 2.313 179.913 177.584 0.026 0.000 1.175 125 A CA 1.342 53.376 52.037 -0.005 0.000 0.628 125 A CB -0.383 18.617 19.000 -0.001 0.000 0.814 125 A HN 0.113 nan 8.150 nan 0.000 0.444 126 V N -0.562 119.363 119.914 0.018 0.000 2.323 126 V HA -0.189 3.905 4.120 -0.042 0.000 0.244 126 V C 2.562 178.700 176.094 0.073 0.000 1.041 126 V CA 1.772 64.124 62.300 0.088 0.000 1.025 126 V CB -0.776 31.124 31.823 0.129 0.000 0.656 126 V HN 0.352 nan 8.190 nan 0.000 0.451 127 V N 0.305 120.175 119.914 -0.073 0.000 2.287 127 V HA -0.297 3.798 4.120 -0.042 0.000 0.248 127 V C 2.601 178.697 176.094 0.003 0.000 1.053 127 V CA 2.444 64.707 62.300 -0.061 0.000 1.027 127 V CB -0.636 31.090 31.823 -0.161 0.000 0.646 127 V HN 0.627 nan 8.190 nan 0.000 0.447 128 E N 0.850 121.045 120.200 -0.008 0.000 2.106 128 E HA -0.101 4.223 4.350 -0.042 0.000 0.192 128 E C 2.172 178.772 176.600 0.002 0.000 0.984 128 E CA 1.487 57.885 56.400 -0.004 0.000 0.806 128 E CB -0.761 28.933 29.700 -0.010 0.000 0.750 128 E HN 0.482 nan 8.360 nan 0.000 0.458 129 G N 0.517 109.343 108.800 0.042 0.000 2.422 129 G HA2 -0.205 3.730 3.960 -0.042 0.000 0.218 129 G HA3 -0.205 3.730 3.960 -0.042 0.000 0.218 129 G C 1.686 176.549 174.900 -0.063 0.000 1.146 129 G CA 0.915 46.041 45.100 0.042 0.000 0.769 129 G HN 0.329 nan 8.290 nan 0.000 0.547 130 I N -0.191 120.436 120.570 0.096 0.000 2.202 130 I HA -0.091 4.054 4.170 -0.042 0.000 0.242 130 I C 2.827 178.929 176.117 -0.025 0.000 1.091 130 I CA 0.885 62.244 61.300 0.099 0.000 1.368 130 I CB -0.224 37.912 38.000 0.228 0.000 1.058 130 I HN 0.082 nan 8.210 nan 0.000 0.410 131 R N 1.604 122.102 120.500 -0.003 0.000 2.083 131 R HA -0.210 4.105 4.340 -0.042 0.000 0.237 131 R C 2.148 178.422 176.300 -0.044 0.000 1.137 131 R CA 1.694 57.789 56.100 -0.009 0.000 0.951 131 R CB -0.101 30.196 30.300 -0.005 0.000 0.851 131 R HN 0.278 nan 8.270 nan 0.000 0.434 132 K N -0.243 120.110 120.400 -0.079 0.000 2.360 132 K HA -0.089 4.206 4.320 -0.042 0.000 0.201 132 K C 1.608 178.122 176.600 -0.143 0.000 1.046 132 K CA 0.913 57.141 56.287 -0.099 0.000 0.945 132 K CB 0.094 32.532 32.500 -0.102 0.000 0.750 132 K HN 0.181 nan 8.250 nan 0.000 0.464 133 R N 0.471 120.845 120.500 -0.210 0.000 2.362 133 R HA 0.183 4.498 4.340 -0.042 0.000 0.227 133 R C 0.118 176.355 176.300 -0.106 0.000 0.905 133 R CA -0.034 55.923 56.100 -0.238 0.000 1.067 133 R CB 0.159 30.154 30.300 -0.508 0.000 1.078 133 R HN 0.124 nan 8.270 nan 0.000 0.516 134 L N 4.038 125.237 121.223 -0.041 0.000 2.410 134 L HA 0.162 4.477 4.340 -0.042 0.000 0.273 134 L C -1.781 175.110 176.870 0.034 0.000 1.152 134 L CA -1.595 53.269 54.840 0.040 0.000 0.855 134 L CB 0.168 42.272 42.059 0.075 0.000 1.129 134 L HN -0.188 nan 8.230 nan 0.000 0.463 135 P HA 0.308 nan 4.420 nan 0.000 0.276 135 P C -2.582 174.781 177.300 0.106 0.000 1.261 135 P CA -1.683 61.431 63.100 0.023 0.000 0.800 135 P CB -0.330 31.320 31.700 -0.084 0.000 1.066 136 P HA 0.119 nan 4.420 nan 0.000 0.267 136 P C 0.992 178.385 177.300 0.154 0.000 1.200 136 P CA 1.069 64.225 63.100 0.092 0.000 0.772 136 P CB -0.113 31.626 31.700 0.064 0.000 0.855 137 G N 0.682 109.556 108.800 0.123 0.000 2.205 137 G HA2 -0.199 3.736 3.960 -0.042 0.000 0.261 137 G HA3 -0.199 3.736 3.960 -0.042 0.000 0.261 137 G C 0.495 175.474 174.900 0.132 0.000 0.980 137 G CA 0.060 45.241 45.100 0.134 0.000 0.632 137 G HN 0.866 nan 8.290 nan 0.000 0.533 138 A N 1.429 124.371 122.820 0.204 0.000 2.520 138 A HA 0.571 4.866 4.320 -0.042 0.000 0.235 138 A C -0.511 177.047 177.584 -0.043 0.000 1.065 138 A CA 0.156 52.214 52.037 0.035 0.000 0.764 138 A CB 0.038 19.155 19.000 0.195 0.000 1.002 138 A HN 0.413 nan 8.150 nan 0.000 0.502 139 P HA 0.320 nan 4.420 nan 0.000 0.272 139 P C -0.082 177.200 177.300 -0.030 0.000 1.240 139 P CA 0.031 63.087 63.100 -0.073 0.000 0.791 139 P CB 0.463 32.103 31.700 -0.100 0.000 0.978 140 A N 1.587 124.395 122.820 -0.019 0.000 2.565 140 A HA 0.343 4.638 4.320 -0.042 0.000 0.237 140 A C 1.296 178.878 177.584 -0.003 0.000 1.053 140 A CA 0.587 52.621 52.037 -0.006 0.000 0.755 140 A CB -1.380 17.617 19.000 -0.005 0.000 0.980 140 A HN 0.968 nan 8.150 nan 0.000 0.506 141 A N 0.896 123.720 122.820 0.006 0.000 2.847 141 A HA -0.008 4.287 4.320 -0.042 0.000 0.263 141 A C 1.769 179.364 177.584 0.018 0.000 1.391 141 A CA 1.527 53.571 52.037 0.012 0.000 0.866 141 A CB -2.061 16.945 19.000 0.010 0.000 1.057 141 A HN 2.570 nan 8.150 nan 0.000 0.673 142 A N 0.263 123.093 122.820 0.016 0.000 1.986 142 A HA -0.137 4.158 4.320 -0.042 0.000 0.220 142 A C 1.945 179.560 177.584 0.052 0.000 1.171 142 A CA 2.023 54.073 52.037 0.021 0.000 0.640 142 A CB -0.442 18.570 19.000 0.020 0.000 0.811 142 A HN 1.236 nan 8.150 nan 0.000 0.451 143 E N 0.641 120.874 120.200 0.056 0.000 2.106 143 E HA -0.177 4.148 4.350 -0.042 0.000 0.192 143 E C 1.940 178.596 176.600 0.093 0.000 0.984 143 E CA 1.329 57.775 56.400 0.077 0.000 0.806 143 E CB -0.759 28.973 29.700 0.052 0.000 0.750 143 E HN 0.628 nan 8.360 nan 0.000 0.458 144 L N 0.423 121.686 121.223 0.068 0.000 2.056 144 L HA -0.095 4.220 4.340 -0.042 0.000 0.207 144 L C 2.927 179.861 176.870 0.107 0.000 1.078 144 L CA 0.840 55.732 54.840 0.085 0.000 0.749 144 L CB -0.447 41.644 42.059 0.053 0.000 0.901 144 L HN 0.083 nan 8.230 nan 0.000 0.433 145 L N -0.447 120.819 121.223 0.071 0.000 2.046 145 L HA -0.249 4.066 4.340 -0.042 0.000 0.208 145 L C 2.506 179.417 176.870 0.068 0.000 1.077 145 L CA 1.315 56.188 54.840 0.056 0.000 0.747 145 L CB -0.201 41.873 42.059 0.024 0.000 0.896 145 L HN 0.276 nan 8.230 nan 0.000 0.432 146 L N -1.502 119.774 121.223 0.088 0.000 2.056 146 L HA -0.258 4.057 4.340 -0.042 0.000 0.207 146 L C 2.682 179.623 176.870 0.117 0.000 1.078 146 L CA 1.097 55.996 54.840 0.098 0.000 0.749 146 L CB -0.854 41.279 42.059 0.123 0.000 0.901 146 L HN 0.386 nan 8.230 nan 0.000 0.433 147 H N -0.140 118.968 119.070 0.063 0.000 2.353 147 H HA -0.142 4.389 4.556 -0.041 0.000 0.300 147 H C 2.279 177.642 175.328 0.058 0.000 1.090 147 H CA 1.799 57.884 56.048 0.062 0.000 1.327 147 H CB 0.379 30.177 29.762 0.061 0.000 1.383 147 H HN 0.238 nan 8.280 nan 0.000 0.508 148 S N -0.115 115.628 115.700 0.070 0.000 2.370 148 S HA -0.116 4.329 4.470 -0.042 0.000 0.226 148 S C 2.470 177.065 174.600 -0.008 0.000 1.033 148 S CA 1.124 59.339 58.200 0.024 0.000 1.011 148 S CB -0.314 62.927 63.200 0.069 0.000 0.852 148 S HN 0.217 nan 8.310 nan 0.000 0.457 149 V N 2.164 122.082 119.914 0.006 0.000 2.295 149 V HA -0.178 3.917 4.120 -0.042 0.000 0.246 149 V C 2.056 178.144 176.094 -0.010 0.000 1.049 149 V CA 1.551 63.854 62.300 0.005 0.000 1.024 149 V CB -0.681 31.148 31.823 0.010 0.000 0.648 149 V HN 0.455 nan 8.190 nan 0.000 0.447 150 I N 0.466 121.011 120.570 -0.042 0.000 2.127 150 I HA -0.268 3.877 4.170 -0.042 0.000 0.241 150 I C 2.711 178.794 176.117 -0.057 0.000 1.075 150 I CA 1.694 62.959 61.300 -0.059 0.000 1.334 150 I CB -0.701 37.244 38.000 -0.091 0.000 1.040 150 I HN 0.300 nan 8.210 nan 0.000 0.405 151 A N 0.933 123.671 122.820 -0.136 0.000 1.902 151 A HA -0.127 4.168 4.320 -0.042 0.000 0.217 151 A C 2.425 180.051 177.584 0.070 0.000 1.181 151 A CA 2.031 54.037 52.037 -0.052 0.000 0.623 151 A CB -1.424 17.496 19.000 -0.134 0.000 0.818 151 A HN 0.483 nan 8.150 nan 0.000 0.443 152 G N -0.795 108.034 108.800 0.050 0.000 2.394 152 G HA2 0.085 4.020 3.960 -0.042 0.000 0.214 152 G HA3 0.085 4.020 3.960 -0.042 0.000 0.214 152 G C 1.735 176.705 174.900 0.116 0.000 1.176 152 G CA 1.270 46.418 45.100 0.081 0.000 0.786 152 G HN 0.790 nan 8.290 nan 0.000 0.533 153 A N 0.194 123.081 122.820 0.112 0.000 1.969 153 A HA 0.034 4.329 4.320 -0.042 0.000 0.218 153 A C 2.495 180.238 177.584 0.265 0.000 1.169 153 A CA 2.328 54.480 52.037 0.191 0.000 0.635 153 A CB -0.773 18.286 19.000 0.100 0.000 0.810 153 A HN 0.286 nan 8.150 nan 0.000 0.445 154 T N -0.397 114.264 114.554 0.178 0.000 2.777 154 T HA -0.144 4.181 4.350 -0.042 0.000 0.266 154 T C 1.942 176.828 174.700 0.311 0.000 1.040 154 T CA 1.606 63.819 62.100 0.189 0.000 1.141 154 T CB -0.266 68.692 68.868 0.150 0.000 0.868 154 T HN 0.529 nan 8.240 nan 0.000 0.444 155 M N 0.800 120.566 119.600 0.276 0.000 2.159 155 M HA -0.154 4.301 4.480 -0.042 0.000 0.263 155 M C 2.382 178.711 176.300 0.048 0.000 1.063 155 M CA 1.563 56.955 55.300 0.153 0.000 1.110 155 M CB -0.213 32.437 32.600 0.082 0.000 1.374 155 M HN 0.229 nan 8.290 nan 0.000 0.411 156 Q N -0.907 118.948 119.800 0.092 0.000 2.061 156 Q HA -0.278 4.037 4.340 -0.042 0.000 0.204 156 Q C 1.731 177.689 176.000 -0.070 0.000 0.984 156 Q CA 2.401 58.229 55.803 0.041 0.000 0.846 156 Q CB -0.445 28.402 28.738 0.182 0.000 0.902 156 Q HN 0.793 nan 8.270 nan 0.000 0.421 157 W N 0.682 121.831 121.300 -0.252 0.000 2.381 157 W HA -0.141 4.500 4.660 -0.031 0.000 0.301 157 W C 2.187 178.583 176.519 -0.206 0.000 1.205 157 W CA 1.742 58.868 57.345 -0.366 0.000 1.285 157 W CB -0.280 28.980 29.460 -0.335 0.000 1.133 157 W HN 0.091 nan 8.180 nan 0.000 0.521 158 A N -0.206 122.573 122.820 -0.068 0.000 1.933 158 A HA -0.145 4.150 4.320 -0.042 0.000 0.218 158 A C 1.956 179.356 177.584 -0.307 0.000 1.175 158 A CA 2.182 54.100 52.037 -0.198 0.000 0.628 158 A CB -1.052 18.122 19.000 0.290 0.000 0.814 158 A HN 0.212 nan 8.150 nan 0.000 0.444 159 V N -0.249 119.515 119.914 -0.250 0.000 2.346 159 V HA -0.047 4.048 4.120 -0.042 0.000 0.244 159 V C 0.887 176.830 176.094 -0.251 0.000 1.037 159 V CA 1.905 64.072 62.300 -0.222 0.000 1.029 159 V CB -0.313 31.408 31.823 -0.169 0.000 0.663 159 V HN 0.585 nan 8.190 nan 0.000 0.454 160 D N 0.384 120.608 120.400 -0.293 0.000 2.613 160 D HA 0.229 4.844 4.640 -0.042 0.000 0.312 160 D C -2.786 173.286 176.300 -0.380 0.000 1.202 160 D CA -2.104 51.738 54.000 -0.263 0.000 0.825 160 D CB 1.051 41.751 40.800 -0.166 0.000 1.113 160 D HN 0.234 nan 8.370 nan 0.000 0.502 161 P HA 0.197 nan 4.420 nan 0.000 0.276 161 P C 0.003 177.130 177.300 -0.287 0.000 1.235 161 P CA -0.153 62.503 63.100 -0.739 0.000 0.772 161 P CB 1.600 32.671 31.700 -1.048 0.000 0.871 162 D N 2.175 122.518 120.400 -0.096 0.000 2.490 162 D HA 0.150 4.764 4.640 -0.042 0.000 0.244 162 D C 1.222 177.586 176.300 0.107 0.000 0.979 162 D CA 0.619 54.638 54.000 0.032 0.000 0.924 162 D CB -0.371 40.484 40.800 0.092 0.000 1.075 162 D HN 0.467 nan 8.370 nan 0.000 0.488 163 G N -0.238 108.701 108.800 0.233 0.000 3.000 163 G HA2 0.265 4.200 3.960 -0.042 0.000 0.170 163 G HA3 0.265 4.200 3.960 -0.042 0.000 0.170 163 G C -1.060 174.050 174.900 0.350 0.000 1.160 163 G CA -0.549 44.681 45.100 0.216 0.000 0.945 163 G HN -0.083 nan 8.290 nan 0.000 0.593 164 E N 0.734 121.025 120.200 0.153 0.000 2.354 164 E HA 0.200 4.525 4.350 -0.042 0.000 0.269 164 E C 1.278 177.650 176.600 -0.381 0.000 1.036 164 E CA -0.662 55.726 56.400 -0.021 0.000 0.876 164 E CB 2.116 31.776 29.700 -0.066 0.000 1.009 164 E HN 0.341 nan 8.360 nan 0.000 0.416 165 L N 3.757 124.350 121.223 -1.051 0.000 1.971 165 L HA -0.252 4.063 4.340 -0.042 0.000 0.215 165 L C 1.972 178.415 176.870 -0.713 0.000 1.072 165 L CA 2.836 56.642 54.840 -1.723 0.000 0.758 165 L CB -1.037 39.877 42.059 -1.909 0.000 0.889 165 L HN 0.657 nan 8.230 nan 0.000 0.433 166 A N -0.907 121.634 122.820 -0.464 0.000 1.940 166 A HA -0.239 4.056 4.320 -0.042 0.000 0.219 166 A C 1.977 179.476 177.584 -0.143 0.000 1.176 166 A CA 1.932 53.815 52.037 -0.256 0.000 0.631 166 A CB -0.944 17.934 19.000 -0.202 0.000 0.814 166 A HN 0.617 nan 8.150 nan 0.000 0.446 167 D N -1.494 118.840 120.400 -0.110 0.000 2.117 167 D HA -0.144 4.471 4.640 -0.042 0.000 0.197 167 D C 1.731 178.045 176.300 0.023 0.000 0.987 167 D CA 1.771 55.763 54.000 -0.014 0.000 0.829 167 D CB -0.484 40.326 40.800 0.017 0.000 0.961 167 D HN 0.750 nan 8.370 nan 0.000 0.460 168 H N 0.224 119.250 119.070 -0.074 0.000 2.326 168 H HA -0.018 4.515 4.556 -0.039 0.000 0.301 168 H C 1.949 177.269 175.328 -0.013 0.000 1.081 168 H CA 1.321 57.367 56.048 -0.004 0.000 1.334 168 H CB -0.098 29.701 29.762 0.060 0.000 1.385 168 H HN -0.103 nan 8.280 nan 0.000 0.504 169 V N 0.438 120.337 119.914 -0.026 0.000 2.323 169 V HA -0.192 3.903 4.120 -0.042 0.000 0.244 169 V C 2.530 178.607 176.094 -0.028 0.000 1.041 169 V CA 1.687 63.959 62.300 -0.046 0.000 1.025 169 V CB -0.502 31.285 31.823 -0.060 0.000 0.656 169 V HN 0.392 nan 8.190 nan 0.000 0.451 170 L N 0.089 121.317 121.223 0.007 0.000 2.291 170 L HA -0.058 4.257 4.340 -0.042 0.000 0.214 170 L C 2.660 179.637 176.870 0.178 0.000 1.120 170 L CA 1.050 55.974 54.840 0.141 0.000 0.799 170 L CB -0.729 41.412 42.059 0.137 0.000 0.925 170 L HN 0.343 nan 8.230 nan 0.000 0.446 171 A N -0.143 122.711 122.820 0.057 0.000 1.908 171 A HA -0.254 4.040 4.320 -0.042 0.000 0.218 171 A C 2.252 179.820 177.584 -0.028 0.000 1.181 171 A CA 1.606 53.652 52.037 0.014 0.000 0.627 171 A CB -0.371 18.607 19.000 -0.036 0.000 0.818 171 A HN 0.472 nan 8.150 nan 0.000 0.445 172 Q N -0.815 118.946 119.800 -0.065 0.000 2.123 172 Q HA -0.052 4.263 4.340 -0.042 0.000 0.199 172 Q C 2.002 177.985 176.000 -0.028 0.000 0.966 172 Q CA 0.982 56.748 55.803 -0.062 0.000 0.845 172 Q CB -0.196 28.490 28.738 -0.088 0.000 0.907 172 Q HN 0.584 nan 8.270 nan 0.000 0.439 173 I N 0.917 121.501 120.570 0.024 0.000 2.226 173 I HA -0.247 3.898 4.170 -0.042 0.000 0.245 173 I C 2.366 178.445 176.117 -0.065 0.000 1.100 173 I CA 1.333 62.666 61.300 0.055 0.000 1.374 173 I CB -1.367 36.751 38.000 0.197 0.000 1.057 173 I HN 0.136 nan 8.210 nan 0.000 0.413 174 A N 0.929 123.672 122.820 -0.127 0.000 1.908 174 A HA -0.154 4.141 4.320 -0.042 0.000 0.218 174 A C 2.595 180.048 177.584 -0.218 0.000 1.181 174 A CA 2.098 53.876 52.037 -0.432 0.000 0.627 174 A CB -0.793 17.966 19.000 -0.401 0.000 0.818 174 A HN 0.425 nan 8.150 nan 0.000 0.445 175 A N -0.376 122.380 122.820 -0.108 0.000 1.908 175 A HA -0.124 4.171 4.320 -0.042 0.000 0.218 175 A C 2.212 179.758 177.584 -0.063 0.000 1.181 175 A CA 1.610 53.611 52.037 -0.060 0.000 0.627 175 A CB -0.547 18.428 19.000 -0.043 0.000 0.818 175 A HN 0.609 nan 8.150 nan 0.000 0.445 176 I N -0.702 119.820 120.570 -0.080 0.000 2.439 176 I HA -0.141 4.003 4.170 -0.042 0.000 0.251 176 I C 2.109 178.161 176.117 -0.109 0.000 1.139 176 I CA 0.806 62.061 61.300 -0.075 0.000 1.438 176 I CB -0.034 37.933 38.000 -0.055 0.000 1.085 176 I HN 0.316 nan 8.210 nan 0.000 0.427 177 L N -0.170 120.937 121.223 -0.193 0.000 2.083 177 L HA -0.268 4.047 4.340 -0.042 0.000 0.209 177 L C 2.693 179.559 176.870 -0.006 0.000 1.083 177 L CA 1.092 55.767 54.840 -0.275 0.000 0.752 177 L CB -0.683 40.800 42.059 -0.961 0.000 0.899 177 L HN 0.405 nan 8.230 nan 0.000 0.433 178 C N -0.120 119.224 119.300 0.073 0.000 2.413 178 C HA -0.160 4.275 4.460 -0.042 0.000 0.277 178 C C 2.714 177.774 174.990 0.117 0.000 1.265 178 C CA 0.614 59.776 59.018 0.240 0.000 1.752 178 C CB -0.783 27.043 27.740 0.144 0.000 1.998 178 C HN 0.439 nan 8.230 nan 0.000 0.489 179 L N -0.473 120.758 121.223 0.012 0.000 2.109 179 L HA -0.120 4.195 4.340 -0.042 0.000 0.207 179 L C 2.607 179.407 176.870 -0.118 0.000 1.086 179 L CA 1.309 56.126 54.840 -0.038 0.000 0.760 179 L CB -0.516 41.512 42.059 -0.053 0.000 0.910 179 L HN 0.368 nan 8.230 nan 0.000 0.437 180 M N -1.154 118.309 119.600 -0.229 0.000 2.254 180 M HA -0.075 4.379 4.480 -0.042 0.000 0.265 180 M C -0.083 175.732 176.300 -0.808 0.000 1.066 180 M CA 1.579 56.522 55.300 -0.595 0.000 1.123 180 M CB 0.260 32.340 32.600 -0.867 0.000 1.388 180 M HN 0.058 nan 8.290 nan 0.000 0.425 181 F N -0.714 119.288 119.950 0.087 0.000 2.584 181 F HA 0.319 4.821 4.527 -0.042 0.000 0.328 181 F C -1.872 174.028 175.800 0.168 0.000 1.407 181 F CA -2.267 55.821 58.000 0.147 0.000 1.145 181 F CB -0.132 38.998 39.000 0.217 0.000 1.440 181 F HN -0.102 nan 8.300 nan 0.000 0.580 182 P HA -0.146 nan 4.420 nan 0.000 0.220 182 P C 0.863 178.237 177.300 0.123 0.000 1.148 182 P CA 1.405 64.582 63.100 0.127 0.000 0.803 182 P CB 0.339 32.075 31.700 0.060 0.000 0.782 183 E N -1.758 118.531 120.200 0.148 0.000 2.502 183 E HA -0.065 4.260 4.350 -0.042 0.000 0.194 183 E C 0.392 177.046 176.600 0.091 0.000 1.062 183 E CA 0.006 56.466 56.400 0.101 0.000 0.867 183 E CB -0.318 29.441 29.700 0.098 0.000 0.888 183 E HN 0.449 nan 8.360 nan 0.000 0.510 184 H N 0.589 119.685 119.070 0.044 0.000 2.488 184 H HA 0.211 4.742 4.556 -0.042 0.000 0.347 184 H C 0.058 175.268 175.328 -0.197 0.000 1.174 184 H CA 0.368 56.366 56.048 -0.083 0.000 1.307 184 H CB 0.795 30.506 29.762 -0.084 0.000 1.517 184 H HN 0.070 nan 8.280 nan 0.000 0.554 185 D N 2.041 122.034 120.400 -0.678 0.000 2.346 185 D HA -0.017 4.598 4.640 -0.042 0.000 0.236 185 D C -0.185 175.884 176.300 -0.385 0.000 1.259 185 D CA -0.024 53.708 54.000 -0.447 0.000 0.898 185 D CB 0.185 40.696 40.800 -0.481 0.000 1.178 185 D HN 0.691 nan 8.370 nan 0.000 0.457 186 D N -0.890 119.360 120.400 -0.249 0.000 2.443 186 D HA 0.229 4.844 4.640 -0.042 0.000 0.239 186 D C -0.485 175.626 176.300 -0.315 0.000 1.136 186 D CA 0.392 54.278 54.000 -0.190 0.000 0.879 186 D CB 0.205 40.955 40.800 -0.083 0.000 1.195 186 D HN 0.349 nan 8.370 nan 0.000 0.443 187 F N 0.791 120.585 119.950 -0.260 0.000 2.390 187 F HA 0.385 4.888 4.527 -0.041 0.000 0.361 187 F C 1.300 176.873 175.800 -0.378 0.000 1.124 187 F CA -0.423 57.225 58.000 -0.585 0.000 1.149 187 F CB 0.300 38.496 39.000 -1.339 0.000 1.160 187 F HN 0.198 nan 8.300 nan 0.000 0.501 188 Q N 2.938 122.844 119.800 0.176 0.000 2.293 188 Q HA 0.816 5.131 4.340 -0.042 0.000 0.261 188 Q C -0.369 175.980 176.000 0.583 0.000 0.960 188 Q CA -0.491 55.494 55.803 0.302 0.000 0.882 188 Q CB 1.010 29.853 28.738 0.175 0.000 1.275 188 Q HN 0.881 nan 8.270 nan 0.000 0.445 189 L N 0.000 121.512 121.223 0.482 0.000 2.949 189 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 189 L CA 0.000 55.046 54.840 0.343 0.000 0.813 189 L CB 0.000 42.215 42.059 0.260 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502