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 3dr5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NAFEYLRTYV ESTTETDAAV ARAREDAAEF GLPAPDEXTG QLLTTLAATT DATA SEQUENCE NGNGSTGAIA ITPAAGLVGL YILNGLADNT TLTCIDPESE HQRQAKALFR DATA SEQUENCE EAGYSPSRVR FLLSRPLDVX SRLANDSYQL VFGQVSPXDL KALVDAAWPL DATA SEQUENCE LRRGGALVLA DALLDGTIAD QTRKDRDTQA ARDADEYIRS IEGAHVARLP DATA SEQUENCE LGAGLTVVTK ALEHHH 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 0.000 175.598 175.510 0.147 0.000 1.280 3 N CA 0.000 53.109 53.050 0.099 0.000 0.885 3 N CB 0.000 38.532 38.487 0.076 0.000 1.341 4 A N -0.338 122.578 122.820 0.159 0.000 2.070 4 A HA 0.240 4.560 4.320 0.000 0.000 0.220 4 A C 1.947 179.646 177.584 0.191 0.000 1.159 4 A CA 1.985 54.127 52.037 0.175 0.000 0.656 4 A CB -0.880 18.197 19.000 0.127 0.000 0.800 4 A HN 1.003 nan 8.150 nan 0.000 0.453 5 F N 1.197 121.191 119.950 0.073 0.000 2.134 5 F HA -0.169 4.358 4.527 0.000 0.000 0.299 5 F C 2.011 177.861 175.800 0.084 0.000 1.097 5 F CA 2.252 60.291 58.000 0.066 0.000 1.264 5 F CB -0.145 38.882 39.000 0.045 0.000 1.001 5 F HN 0.354 nan 8.300 nan 0.000 0.479 6 E N -1.294 119.012 120.200 0.176 0.000 2.158 6 E HA -0.188 4.162 4.350 0.000 0.000 0.191 6 E C 2.006 178.647 176.600 0.067 0.000 0.982 6 E CA 1.154 57.601 56.400 0.078 0.000 0.823 6 E CB -0.465 29.308 29.700 0.123 0.000 0.766 6 E HN 0.612 nan 8.360 nan 0.000 0.468 7 Y N 0.223 120.523 120.300 -0.000 0.000 2.242 7 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 7 Y C 2.102 178.002 175.900 -0.000 0.000 1.137 7 Y CA 0.034 58.140 58.100 0.010 0.000 1.181 7 Y CB 0.250 38.718 38.460 0.013 0.000 0.989 7 Y HN 0.108 nan 8.280 nan 0.000 0.527 8 L N 0.770 122.061 121.223 0.113 0.000 2.027 8 L HA -0.184 4.156 4.340 0.000 0.000 0.206 8 L C 2.465 179.313 176.870 -0.036 0.000 1.074 8 L CA 1.741 56.585 54.840 0.007 0.000 0.745 8 L CB -0.940 41.062 42.059 -0.095 0.000 0.898 8 L HN 0.095 nan 8.230 nan 0.000 0.433 9 R N -1.325 119.052 120.500 -0.204 0.000 2.083 9 R HA -0.168 4.172 4.340 0.000 0.000 0.237 9 R C 2.052 178.326 176.300 -0.043 0.000 1.137 9 R CA 2.186 58.160 56.100 -0.210 0.000 0.951 9 R CB -0.451 29.652 30.300 -0.327 0.000 0.851 9 R HN 0.388 nan 8.270 nan 0.000 0.434 10 T N -0.089 114.485 114.554 0.034 0.000 2.684 10 T HA -0.214 4.136 4.350 0.000 0.000 0.267 10 T C 1.382 176.139 174.700 0.096 0.000 1.036 10 T CA 1.643 63.788 62.100 0.076 0.000 1.148 10 T CB -0.531 68.408 68.868 0.117 0.000 0.863 10 T HN 0.386 nan 8.240 nan 0.000 0.436 11 Y N 1.690 122.027 120.300 0.062 0.000 2.181 11 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 11 Y C 2.264 178.164 175.900 -0.000 0.000 1.146 11 Y CA 0.671 58.789 58.100 0.030 0.000 1.164 11 Y CB -0.533 37.925 38.460 -0.003 0.000 0.982 11 Y HN -0.018 nan 8.280 nan 0.000 0.515 12 V N 0.290 120.165 119.914 -0.064 0.000 2.379 12 V HA -0.239 3.881 4.120 0.000 0.000 0.245 12 V C 2.175 178.185 176.094 -0.140 0.000 1.044 12 V CA 2.195 64.419 62.300 -0.126 0.000 1.036 12 V CB -0.523 31.282 31.823 -0.031 0.000 0.664 12 V HN 0.375 nan 8.190 nan 0.000 0.453 13 E N 0.699 120.847 120.200 -0.088 0.000 2.047 13 E HA -0.164 4.186 4.350 0.000 0.000 0.191 13 E C 2.243 178.795 176.600 -0.080 0.000 0.987 13 E CA 1.555 57.920 56.400 -0.058 0.000 0.799 13 E CB -0.218 29.468 29.700 -0.024 0.000 0.752 13 E HN 0.692 nan 8.360 nan 0.000 0.449 14 S N -0.595 115.045 115.700 -0.100 0.000 2.595 14 S HA -0.047 4.423 4.470 0.000 0.000 0.235 14 S C 1.598 176.095 174.600 -0.171 0.000 0.974 14 S CA 1.078 59.218 58.200 -0.100 0.000 0.942 14 S CB 0.285 63.449 63.200 -0.060 0.000 0.766 14 S HN 0.038 nan 8.310 nan 0.000 0.536 15 T N 0.826 115.226 114.554 -0.257 0.000 3.016 15 T HA 0.238 4.588 4.350 0.000 0.000 0.271 15 T C 0.027 174.625 174.700 -0.171 0.000 0.968 15 T CA -0.054 61.870 62.100 -0.293 0.000 0.891 15 T CB 0.183 68.659 68.868 -0.653 0.000 1.149 15 T HN 0.388 nan 8.240 nan 0.000 0.524 16 T N 3.157 117.639 114.554 -0.119 0.000 2.779 16 T HA 0.170 4.520 4.350 0.000 0.000 0.296 16 T C -0.036 174.644 174.700 -0.032 0.000 0.938 16 T CA -0.175 61.892 62.100 -0.055 0.000 1.119 16 T CB 0.937 69.793 68.868 -0.020 0.000 0.891 16 T HN 0.302 nan 8.240 nan 0.000 0.526 17 E N 3.796 123.983 120.200 -0.021 0.000 2.606 17 E HA -0.024 4.326 4.350 0.000 0.000 0.248 17 E C 0.395 176.992 176.600 -0.004 0.000 1.005 17 E CA -0.343 56.049 56.400 -0.014 0.000 0.946 17 E CB 0.411 30.106 29.700 -0.008 0.000 0.928 17 E HN 0.690 nan 8.360 nan 0.000 0.494 18 T N 2.269 116.819 114.554 -0.007 0.000 2.928 18 T HA 0.005 4.355 4.350 0.000 0.000 0.305 18 T C -0.032 174.664 174.700 -0.007 0.000 1.035 18 T CA -0.751 61.347 62.100 -0.003 0.000 1.145 18 T CB 1.099 69.964 68.868 -0.005 0.000 0.963 18 T HN 0.387 nan 8.240 nan 0.000 0.545 19 D N 1.425 121.819 120.400 -0.011 0.000 2.308 19 D HA 0.494 5.134 4.640 0.000 0.000 0.242 19 D C 0.937 177.222 176.300 -0.024 0.000 1.059 19 D CA -0.593 53.394 54.000 -0.022 0.000 0.830 19 D CB 1.668 42.445 40.800 -0.039 0.000 1.161 19 D HN 0.593 nan 8.370 nan 0.000 0.494 20 A N 3.952 126.760 122.820 -0.019 0.000 1.858 20 A HA -0.039 4.281 4.320 0.000 0.000 0.216 20 A C 2.059 179.633 177.584 -0.016 0.000 1.190 20 A CA 2.049 54.077 52.037 -0.015 0.000 0.617 20 A CB -0.810 18.183 19.000 -0.012 0.000 0.827 20 A HN 0.671 nan 8.150 nan 0.000 0.443 21 A N -0.725 122.085 122.820 -0.015 0.000 1.940 21 A HA -0.013 4.307 4.320 0.000 0.000 0.219 21 A C 2.238 179.800 177.584 -0.037 0.000 1.176 21 A CA 1.887 53.920 52.037 -0.007 0.000 0.631 21 A CB -0.878 18.139 19.000 0.027 0.000 0.814 21 A HN 0.401 nan 8.150 nan 0.000 0.446 22 V N -0.387 119.483 119.914 -0.072 0.000 2.379 22 V HA -0.182 3.938 4.120 0.000 0.000 0.245 22 V C 3.033 179.087 176.094 -0.066 0.000 1.044 22 V CA 1.770 63.989 62.300 -0.135 0.000 1.036 22 V CB -1.095 30.592 31.823 -0.226 0.000 0.664 22 V HN 0.608 nan 8.190 nan 0.000 0.453 23 A N 0.428 123.229 122.820 -0.033 0.000 1.933 23 A HA -0.246 4.074 4.320 0.000 0.000 0.218 23 A C 2.288 179.871 177.584 -0.002 0.000 1.175 23 A CA 2.103 54.136 52.037 -0.007 0.000 0.628 23 A CB -0.497 18.501 19.000 -0.003 0.000 0.814 23 A HN 0.462 nan 8.150 nan 0.000 0.444 24 R N 0.367 120.861 120.500 -0.009 0.000 2.073 24 R HA 0.002 4.342 4.340 0.000 0.000 0.234 24 R C 2.099 178.398 176.300 -0.003 0.000 1.134 24 R CA 2.022 58.121 56.100 -0.002 0.000 0.952 24 R CB -0.992 29.305 30.300 -0.006 0.000 0.850 24 R HN 0.358 nan 8.270 nan 0.000 0.433 25 A N 0.288 123.093 122.820 -0.025 0.000 1.972 25 A HA -0.123 4.197 4.320 0.000 0.000 0.219 25 A C 2.266 179.851 177.584 0.001 0.000 1.169 25 A CA 1.556 53.572 52.037 -0.035 0.000 0.635 25 A CB -0.530 18.426 19.000 -0.073 0.000 0.810 25 A HN 0.402 nan 8.150 nan 0.000 0.446 26 R N -0.853 119.656 120.500 0.015 0.000 2.115 26 R HA -0.069 4.271 4.340 0.000 0.000 0.226 26 R C 2.085 178.413 176.300 0.046 0.000 1.100 26 R CA 1.133 57.258 56.100 0.042 0.000 0.980 26 R CB -0.108 30.222 30.300 0.051 0.000 0.875 26 R HN 0.449 nan 8.270 nan 0.000 0.445 27 E N 0.816 121.039 120.200 0.038 0.000 2.046 27 E HA -0.156 4.194 4.350 0.000 0.000 0.190 27 E C 1.342 177.986 176.600 0.072 0.000 0.982 27 E CA 1.262 57.687 56.400 0.042 0.000 0.800 27 E CB -0.078 29.640 29.700 0.030 0.000 0.756 27 E HN 0.299 nan 8.360 nan 0.000 0.449 28 D N 0.473 120.927 120.400 0.090 0.000 2.104 28 D HA -0.161 4.479 4.640 0.000 0.000 0.194 28 D C 1.794 178.246 176.300 0.253 0.000 0.994 28 D CA 1.669 55.779 54.000 0.182 0.000 0.830 28 D CB -0.393 40.475 40.800 0.114 0.000 0.959 28 D HN 0.203 nan 8.370 nan 0.000 0.452 29 A N 0.854 123.754 122.820 0.133 0.000 1.908 29 A HA -0.083 4.237 4.320 0.000 0.000 0.218 29 A C 2.303 179.973 177.584 0.143 0.000 1.181 29 A CA 2.437 54.547 52.037 0.121 0.000 0.627 29 A CB -0.762 18.273 19.000 0.059 0.000 0.818 29 A HN 0.252 nan 8.150 nan 0.000 0.445 30 A N -0.342 122.540 122.820 0.103 0.000 1.898 30 A HA -0.145 4.175 4.320 0.000 0.000 0.216 30 A C 1.884 179.499 177.584 0.050 0.000 1.181 30 A CA 1.580 53.659 52.037 0.070 0.000 0.620 30 A CB -0.511 18.517 19.000 0.046 0.000 0.819 30 A HN 0.625 nan 8.150 nan 0.000 0.442 31 E N -1.491 118.733 120.200 0.040 0.000 2.204 31 E HA -0.133 4.217 4.350 0.000 0.000 0.195 31 E C 0.694 177.153 176.600 -0.235 0.000 0.990 31 E CA 1.020 57.355 56.400 -0.109 0.000 0.821 31 E CB -0.164 29.436 29.700 -0.168 0.000 0.750 31 E HN 0.743 nan 8.360 nan 0.000 0.477 32 F N -0.711 119.253 119.950 0.024 0.000 2.664 32 F HA 0.273 4.800 4.527 0.000 0.000 0.303 32 F C 1.329 177.156 175.800 0.045 0.000 1.092 32 F CA 0.221 58.245 58.000 0.041 0.000 1.305 32 F CB 1.117 40.153 39.000 0.062 0.000 1.054 32 F HN -0.029 nan 8.300 nan 0.000 0.565 33 G N 1.597 110.489 108.800 0.154 0.000 2.249 33 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 33 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 33 G C 0.070 175.037 174.900 0.112 0.000 1.036 33 G CA -0.074 45.090 45.100 0.108 0.000 0.824 33 G HN 0.304 nan 8.290 nan 0.000 0.504 34 L N 0.025 121.318 121.223 0.117 0.000 2.375 34 L HA 0.447 4.787 4.340 0.000 0.000 0.271 34 L C -1.687 175.218 176.870 0.058 0.000 1.107 34 L CA -2.249 52.631 54.840 0.067 0.000 0.806 34 L CB 0.726 42.789 42.059 0.007 0.000 1.146 34 L HN -0.103 nan 8.230 nan 0.000 0.447 35 P HA 0.185 nan 4.420 nan 0.000 0.269 35 P C -1.099 176.248 177.300 0.079 0.000 1.252 35 P CA -0.060 63.080 63.100 0.067 0.000 0.780 35 P CB 0.767 32.509 31.700 0.070 0.000 0.829 36 A N 5.227 128.094 122.820 0.078 0.000 2.310 36 A HA 0.612 4.932 4.320 0.000 0.000 0.304 36 A C -2.436 175.197 177.584 0.083 0.000 1.231 36 A CA -1.621 50.465 52.037 0.080 0.000 0.799 36 A CB 0.170 19.213 19.000 0.072 0.000 1.162 36 A HN 0.321 nan 8.150 nan 0.000 0.486 37 P HA 0.146 nan 4.420 nan 0.000 0.265 37 P C -0.189 177.128 177.300 0.028 0.000 1.187 37 P CA 0.055 63.189 63.100 0.056 0.000 0.766 37 P CB 0.612 32.316 31.700 0.006 0.000 0.820 38 D N 0.894 121.314 120.400 0.034 0.000 2.372 38 D HA 0.037 4.677 4.640 0.000 0.000 0.243 38 D C 0.430 176.710 176.300 -0.032 0.000 1.297 38 D CA -0.241 53.779 54.000 0.034 0.000 0.958 38 D CB 0.227 41.067 40.800 0.067 0.000 1.114 38 D HN 0.307 nan 8.370 nan 0.000 0.496 42 G N 1.360 109.806 108.800 -0.591 0.000 2.418 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 42 G C 1.296 175.749 174.900 -0.746 0.000 1.158 42 G CA 1.179 45.499 45.100 -1.300 0.000 0.771 42 G HN 0.516 nan 8.290 nan 0.000 0.545 43 Q N -0.652 118.910 119.800 -0.398 0.000 2.096 43 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 43 Q C 2.473 178.432 176.000 -0.067 0.000 0.982 43 Q CA 1.179 56.919 55.803 -0.106 0.000 0.850 43 Q CB -0.279 28.432 28.738 -0.044 0.000 0.901 43 Q HN 0.432 nan 8.270 nan 0.000 0.422 44 L N 0.568 121.741 121.223 -0.084 0.000 2.131 44 L HA -0.149 4.191 4.340 0.000 0.000 0.210 44 L C 1.822 178.679 176.870 -0.021 0.000 1.092 44 L CA 1.525 56.346 54.840 -0.030 0.000 0.759 44 L CB -0.327 41.725 42.059 -0.012 0.000 0.903 44 L HN 0.200 nan 8.230 nan 0.000 0.435 45 L N -1.241 119.941 121.223 -0.069 0.000 2.056 45 L HA -0.188 4.152 4.340 0.000 0.000 0.207 45 L C 2.310 179.190 176.870 0.016 0.000 1.078 45 L CA 1.669 56.489 54.840 -0.033 0.000 0.749 45 L CB -1.076 40.914 42.059 -0.115 0.000 0.901 45 L HN 0.267 nan 8.230 nan 0.000 0.433 46 T N -1.236 113.338 114.554 0.034 0.000 2.746 46 T HA -0.167 4.183 4.350 0.000 0.000 0.267 46 T C 1.898 176.627 174.700 0.049 0.000 1.039 46 T CA 1.842 63.986 62.100 0.074 0.000 1.142 46 T CB -0.268 68.670 68.868 0.116 0.000 0.866 46 T HN 0.340 nan 8.240 nan 0.000 0.444 47 T N 2.461 117.035 114.554 0.034 0.000 2.708 47 T HA 0.043 4.393 4.350 0.000 0.000 0.266 47 T C 1.970 176.690 174.700 0.033 0.000 1.037 47 T CA 0.914 63.032 62.100 0.031 0.000 1.146 47 T CB -0.421 68.462 68.868 0.024 0.000 0.865 47 T HN 0.265 nan 8.240 nan 0.000 0.435 48 L N 0.626 121.871 121.223 0.037 0.000 2.109 48 L HA 0.013 4.353 4.340 0.000 0.000 0.207 48 L C 3.024 179.920 176.870 0.042 0.000 1.086 48 L CA 0.984 55.850 54.840 0.044 0.000 0.760 48 L CB -0.638 41.455 42.059 0.057 0.000 0.910 48 L HN 0.236 nan 8.230 nan 0.000 0.437 49 A N 0.047 122.892 122.820 0.042 0.000 1.969 49 A HA -0.080 4.240 4.320 0.000 0.000 0.218 49 A C 2.478 180.081 177.584 0.031 0.000 1.169 49 A CA 1.595 53.654 52.037 0.037 0.000 0.635 49 A CB -0.462 18.559 19.000 0.035 0.000 0.810 49 A HN 0.388 nan 8.150 nan 0.000 0.445 50 A N -0.501 122.339 122.820 0.033 0.000 1.930 50 A HA 0.021 4.341 4.320 0.000 0.000 0.215 50 A C 2.391 179.989 177.584 0.024 0.000 1.176 50 A CA 2.111 54.166 52.037 0.029 0.000 0.632 50 A CB -0.982 18.037 19.000 0.032 0.000 0.819 50 A HN 0.678 nan 8.150 nan 0.000 0.445 51 T N -1.613 112.957 114.554 0.026 0.000 2.937 51 T HA 0.011 4.361 4.350 0.000 0.000 0.260 51 T C 1.231 175.945 174.700 0.023 0.000 1.051 51 T CA 1.099 63.213 62.100 0.023 0.000 1.141 51 T CB -1.390 67.493 68.868 0.025 0.000 0.879 51 T HN 0.538 nan 8.240 nan 0.000 0.459 52 T N 2.011 116.581 114.554 0.026 0.000 2.855 52 T HA 0.166 4.516 4.350 0.000 0.000 0.314 52 T C 0.099 174.806 174.700 0.012 0.000 1.077 52 T CA -0.763 61.351 62.100 0.023 0.000 1.095 52 T CB 0.144 69.030 68.868 0.029 0.000 0.987 52 T HN 0.237 nan 8.240 nan 0.000 0.546 53 N N 0.798 119.501 118.700 0.004 0.000 2.402 53 N HA 0.265 5.005 4.740 0.000 0.000 0.252 53 N C 1.349 176.851 175.510 -0.015 0.000 1.118 53 N CA 0.007 53.054 53.050 -0.006 0.000 0.945 53 N CB 0.726 39.207 38.487 -0.011 0.000 1.147 53 N HN 0.859 nan 8.380 nan 0.000 0.495 54 G N 2.895 111.688 108.800 -0.013 0.000 2.484 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 54 G C 0.425 175.306 174.900 -0.032 0.000 1.130 54 G CA 0.012 45.100 45.100 -0.021 0.000 0.784 54 G HN 0.577 nan 8.290 nan 0.000 0.543 55 N N 0.688 119.371 118.700 -0.028 0.000 2.434 55 N HA 0.388 5.128 4.740 0.000 0.000 0.268 55 N C 1.205 176.688 175.510 -0.045 0.000 1.256 55 N CA 1.022 54.053 53.050 -0.032 0.000 0.914 55 N CB 0.624 39.096 38.487 -0.025 0.000 1.088 55 N HN 0.227 nan 8.380 nan 0.000 0.478 56 G N 0.907 109.675 108.800 -0.054 0.000 2.179 56 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 56 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 56 G C 0.200 175.041 174.900 -0.098 0.000 0.977 56 G CA 0.390 45.448 45.100 -0.068 0.000 0.641 56 G HN 0.681 nan 8.290 nan 0.000 0.533 57 S N -0.782 114.858 115.700 -0.099 0.000 2.525 57 S HA 0.650 5.120 4.470 0.000 0.000 0.290 57 S C 1.577 176.076 174.600 -0.168 0.000 1.152 57 S CA 0.759 58.875 58.200 -0.140 0.000 1.072 57 S CB 1.444 64.590 63.200 -0.091 0.000 1.027 57 S HN 0.338 nan 8.310 nan 0.000 0.500 58 T N 3.638 118.013 114.554 -0.299 0.000 2.951 58 T HA 0.371 4.721 4.350 0.000 0.000 0.268 58 T C 1.098 175.720 174.700 -0.130 0.000 1.073 58 T CA 0.907 62.838 62.100 -0.281 0.000 1.134 58 T CB -0.558 67.977 68.868 -0.555 0.000 0.884 58 T HN 1.172 nan 8.240 nan 0.000 0.479 59 G N 0.515 109.266 108.800 -0.081 0.000 2.233 59 G HA2 0.410 4.370 3.960 0.000 0.000 0.162 59 G HA3 0.410 4.370 3.960 0.000 0.000 0.162 59 G C -1.342 173.661 174.900 0.172 0.000 1.327 59 G CA -0.337 44.788 45.100 0.042 0.000 1.187 59 G HN 0.582 nan 8.290 nan 0.000 0.479 60 A N -0.707 122.202 122.820 0.148 0.000 2.350 60 A HA 0.906 5.226 4.320 0.000 0.000 0.318 60 A C -0.661 176.962 177.584 0.065 0.000 1.132 60 A CA -0.602 51.511 52.037 0.128 0.000 0.811 60 A CB 1.179 20.213 19.000 0.056 0.000 1.313 60 A HN 1.117 nan 8.150 nan 0.000 0.454 61 I N 0.589 121.151 120.570 -0.013 0.000 2.498 61 I HA 0.558 4.728 4.170 0.000 0.000 0.290 61 I C 0.087 176.202 176.117 -0.003 0.000 1.032 61 I CA -0.506 60.731 61.300 -0.106 0.000 1.073 61 I CB 2.126 39.959 38.000 -0.279 0.000 1.251 61 I HN 0.687 nan 8.210 nan 0.000 0.426 62 A N 7.671 130.492 122.820 0.001 0.000 2.285 62 A HA 0.746 5.066 4.320 0.000 0.000 0.310 62 A C -0.667 176.952 177.584 0.058 0.000 1.266 62 A CA -0.339 51.770 52.037 0.120 0.000 0.832 62 A CB 0.297 19.356 19.000 0.098 0.000 1.163 62 A HN 0.677 nan 8.150 nan 0.000 0.499 63 I N 2.872 123.496 120.570 0.091 0.000 2.347 63 I HA 0.497 4.667 4.170 0.000 0.000 0.283 63 I C 0.256 176.414 176.117 0.068 0.000 1.058 63 I CA 0.269 61.575 61.300 0.010 0.000 1.202 63 I CB 1.374 39.345 38.000 -0.048 0.000 1.386 63 I HN 0.651 nan 8.210 nan 0.000 0.475 64 T N 5.024 119.629 114.554 0.084 0.000 2.907 64 T HA 0.300 4.650 4.350 0.000 0.000 0.344 64 T C -2.463 172.274 174.700 0.061 0.000 1.675 64 T CA -0.889 61.280 62.100 0.114 0.000 1.076 64 T CB 1.728 70.760 68.868 0.273 0.000 1.483 64 T HN 0.075 nan 8.240 nan 0.000 0.487 65 P HA 0.231 nan 4.420 nan 0.000 0.221 65 P C 0.184 177.278 177.300 -0.345 0.000 1.150 65 P CA 0.577 63.547 63.100 -0.218 0.000 0.800 65 P CB 0.158 31.730 31.700 -0.215 0.000 0.787 66 A N -0.635 122.110 122.820 -0.126 0.000 3.232 66 A HA 0.600 4.920 4.320 0.000 0.000 0.312 66 A C 1.425 179.002 177.584 -0.012 0.000 1.185 66 A CA -0.017 51.964 52.037 -0.093 0.000 1.011 66 A CB -0.544 18.430 19.000 -0.044 0.000 1.096 66 A HN 0.075 nan 8.150 nan 0.000 0.543 67 A N 0.104 122.943 122.820 0.031 0.000 2.067 67 A HA 0.176 4.496 4.320 0.000 0.000 0.219 67 A C 2.066 179.705 177.584 0.091 0.000 1.158 67 A CA 1.750 53.846 52.037 0.099 0.000 0.661 67 A CB -0.448 18.651 19.000 0.164 0.000 0.801 67 A HN 0.860 nan 8.150 nan 0.000 0.452 68 G N 0.024 108.765 108.800 -0.098 0.000 2.404 68 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 68 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 68 G C 1.464 176.297 174.900 -0.112 0.000 1.174 68 G CA 1.147 46.042 45.100 -0.341 0.000 0.780 68 G HN 0.478 nan 8.290 nan 0.000 0.537 69 L N 0.784 121.973 121.223 -0.056 0.000 1.988 69 L HA 0.029 4.369 4.340 0.000 0.000 0.207 69 L C 2.936 179.845 176.870 0.065 0.000 1.071 69 L CA 1.545 56.379 54.840 -0.010 0.000 0.744 69 L CB -0.771 41.310 42.059 0.037 0.000 0.893 69 L HN 0.068 nan 8.230 nan 0.000 0.433 70 V N 0.593 120.536 119.914 0.048 0.000 2.282 70 V HA -0.297 3.823 4.120 0.000 0.000 0.249 70 V C 2.635 178.753 176.094 0.039 0.000 1.057 70 V CA 2.032 64.312 62.300 -0.032 0.000 1.032 70 V CB -1.763 29.872 31.823 -0.314 0.000 0.645 70 V HN 0.687 nan 8.190 nan 0.000 0.447 71 G N -0.668 108.199 108.800 0.112 0.000 2.450 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 71 G C 1.581 176.525 174.900 0.074 0.000 1.130 71 G CA 0.933 46.122 45.100 0.149 0.000 0.760 71 G HN 0.481 nan 8.290 nan 0.000 0.557 72 L N -1.143 120.156 121.223 0.127 0.000 2.093 72 L HA -0.045 4.295 4.340 0.000 0.000 0.208 72 L C 2.640 179.476 176.870 -0.056 0.000 1.085 72 L CA 0.795 55.641 54.840 0.011 0.000 0.755 72 L CB -0.356 41.673 42.059 -0.049 0.000 0.904 72 L HN 0.174 nan 8.230 nan 0.000 0.435 73 Y N -0.301 120.001 120.300 0.003 0.000 2.200 73 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 73 Y C 2.407 178.290 175.900 -0.028 0.000 1.137 73 Y CA 1.185 59.276 58.100 -0.016 0.000 1.163 73 Y CB -0.273 38.154 38.460 -0.056 0.000 0.988 73 Y HN 0.049 nan 8.280 nan 0.000 0.518 74 I N -0.710 119.922 120.570 0.103 0.000 2.202 74 I HA -0.293 3.877 4.170 0.000 0.000 0.242 74 I C 2.034 178.142 176.117 -0.016 0.000 1.091 74 I CA 1.225 62.540 61.300 0.026 0.000 1.368 74 I CB -0.482 37.510 38.000 -0.013 0.000 1.058 74 I HN 0.184 nan 8.210 nan 0.000 0.410 75 L N 0.440 121.604 121.223 -0.099 0.000 2.191 75 L HA -0.229 4.111 4.340 0.000 0.000 0.212 75 L C 2.057 178.949 176.870 0.036 0.000 1.103 75 L CA 1.524 56.262 54.840 -0.170 0.000 0.769 75 L CB -0.789 40.893 42.059 -0.629 0.000 0.908 75 L HN 0.345 nan 8.230 nan 0.000 0.438 76 N N -0.525 118.230 118.700 0.092 0.000 2.149 76 N HA -0.156 4.584 4.740 0.000 0.000 0.188 76 N C 1.777 177.340 175.510 0.089 0.000 1.019 76 N CA 1.126 54.253 53.050 0.128 0.000 0.857 76 N CB -0.139 38.418 38.487 0.116 0.000 0.997 76 N HN 0.374 nan 8.380 nan 0.000 0.426 77 G N 0.039 108.880 108.800 0.067 0.000 2.608 77 G HA2 0.058 4.018 3.960 0.000 0.000 0.210 77 G HA3 0.058 4.018 3.960 0.000 0.000 0.210 77 G C 0.342 175.264 174.900 0.036 0.000 1.139 77 G CA -0.300 44.831 45.100 0.051 0.000 0.812 77 G HN 0.012 nan 8.290 nan 0.000 0.529 78 L N 1.978 123.216 121.223 0.025 0.000 2.559 78 L HA 0.410 4.750 4.340 0.000 0.000 0.282 78 L C 1.072 177.952 176.870 0.016 0.000 1.232 78 L CA -0.575 54.272 54.840 0.012 0.000 0.885 78 L CB 0.380 42.431 42.059 -0.013 0.000 1.131 78 L HN 0.218 nan 8.230 nan 0.000 0.498 79 A N 3.363 126.189 122.820 0.010 0.000 2.498 79 A HA 0.106 4.426 4.320 0.000 0.000 0.239 79 A C 1.052 178.640 177.584 0.008 0.000 1.068 79 A CA -0.250 51.792 52.037 0.009 0.000 0.766 79 A CB -0.040 18.961 19.000 0.002 0.000 1.003 79 A HN 0.842 nan 8.150 nan 0.000 0.497 80 D N 1.063 121.472 120.400 0.015 0.000 2.221 80 D HA -0.152 4.488 4.640 0.000 0.000 0.204 80 D C 0.917 177.221 176.300 0.005 0.000 0.982 80 D CA 1.780 55.791 54.000 0.018 0.000 0.857 80 D CB -0.097 40.715 40.800 0.021 0.000 0.934 80 D HN 0.749 nan 8.370 nan 0.000 0.475 81 N N 0.677 119.375 118.700 -0.003 0.000 2.484 81 N HA -0.046 4.694 4.740 0.000 0.000 0.245 81 N C -0.308 175.190 175.510 -0.021 0.000 1.184 81 N CA 0.009 53.052 53.050 -0.011 0.000 0.884 81 N CB -0.303 38.176 38.487 -0.013 0.000 1.182 81 N HN 0.097 nan 8.380 nan 0.000 0.493 82 T N -3.449 111.093 114.554 -0.021 0.000 2.865 82 T HA 0.668 5.018 4.350 0.000 0.000 0.294 82 T C -0.217 174.464 174.700 -0.031 0.000 1.119 82 T CA -0.681 61.402 62.100 -0.029 0.000 1.007 82 T CB 1.828 70.681 68.868 -0.025 0.000 1.225 82 T HN 0.213 nan 8.240 nan 0.000 0.515 83 T N -0.717 113.821 114.554 -0.026 0.000 2.930 83 T HA 0.718 5.068 4.350 0.000 0.000 0.290 83 T C -1.033 173.642 174.700 -0.042 0.000 1.052 83 T CA -0.979 61.097 62.100 -0.040 0.000 1.017 83 T CB 1.520 70.378 68.868 -0.017 0.000 1.137 83 T HN 0.808 nan 8.240 nan 0.000 0.511 84 L N 1.342 122.500 121.223 -0.109 0.000 2.296 84 L HA 0.661 5.001 4.340 0.000 0.000 0.286 84 L C -0.459 176.355 176.870 -0.094 0.000 1.023 84 L CA -0.015 54.752 54.840 -0.121 0.000 0.812 84 L CB 1.630 43.535 42.059 -0.258 0.000 1.223 84 L HN 0.900 nan 8.230 nan 0.000 0.421 85 T N 4.773 119.292 114.554 -0.058 0.000 2.756 85 T HA 0.409 4.759 4.350 0.000 0.000 0.290 85 T C -0.537 174.068 174.700 -0.158 0.000 0.985 85 T CA -0.220 61.829 62.100 -0.085 0.000 0.955 85 T CB 0.173 69.004 68.868 -0.063 0.000 0.930 85 T HN 0.675 nan 8.240 nan 0.000 0.451 86 C N 4.716 123.862 119.300 -0.257 0.000 2.358 86 C HA 0.669 5.129 4.460 0.000 0.000 0.342 86 C C 0.225 174.770 174.990 -0.743 0.000 1.234 86 C CA -0.986 57.760 59.018 -0.453 0.000 1.969 86 C CB -0.492 26.942 27.740 -0.509 0.000 2.346 86 C HN 0.766 nan 8.230 nan 0.000 0.525 87 I N 2.579 122.836 120.570 -0.521 0.000 2.468 87 I HA 0.471 4.641 4.170 0.000 0.000 0.285 87 I C -1.062 174.950 176.117 -0.175 0.000 1.039 87 I CA 0.140 61.221 61.300 -0.364 0.000 1.074 87 I CB 1.571 39.463 38.000 -0.179 0.000 1.228 87 I HN 0.663 nan 8.210 nan 0.000 0.436 88 D N 7.404 127.797 120.400 -0.012 0.000 2.769 88 D HA 0.317 4.957 4.640 0.000 0.000 0.219 88 D C -2.294 174.166 176.300 0.267 0.000 1.245 88 D CA -1.117 53.004 54.000 0.201 0.000 0.801 88 D CB 3.074 44.092 40.800 0.363 0.000 1.598 88 D HN 0.133 nan 8.370 nan 0.000 0.485 89 P HA 0.042 nan 4.420 nan 0.000 0.236 89 P C -0.147 177.192 177.300 0.065 0.000 1.177 89 P CA 0.346 63.512 63.100 0.109 0.000 0.773 89 P CB 0.421 32.161 31.700 0.066 0.000 0.878 90 E N 0.402 120.630 120.200 0.046 0.000 2.229 90 E HA 0.128 4.478 4.350 0.000 0.000 0.283 90 E C 1.316 177.835 176.600 -0.134 0.000 1.030 90 E CA -0.109 56.209 56.400 -0.137 0.000 0.836 90 E CB 0.774 30.182 29.700 -0.486 0.000 1.068 90 E HN 0.044 nan 8.360 nan 0.000 0.401 91 S N 3.075 118.688 115.700 -0.146 0.000 2.406 91 S HA -0.209 4.261 4.470 0.000 0.000 0.228 91 S C 1.395 175.872 174.600 -0.204 0.000 1.020 91 S CA 1.122 59.228 58.200 -0.157 0.000 0.965 91 S CB -0.247 62.887 63.200 -0.109 0.000 0.798 91 S HN 0.659 nan 8.310 nan 0.000 0.488 92 E N 1.049 121.117 120.200 -0.221 0.000 2.274 92 E HA -0.173 4.177 4.350 0.000 0.000 0.194 92 E C 1.680 178.162 176.600 -0.196 0.000 0.996 92 E CA 1.082 57.354 56.400 -0.213 0.000 0.840 92 E CB -0.750 28.826 29.700 -0.205 0.000 0.772 92 E HN 0.785 nan 8.360 nan 0.000 0.491 93 H N 0.498 119.435 119.070 -0.221 0.000 2.428 93 H HA -0.070 4.486 4.556 0.000 0.000 0.296 93 H C 2.303 177.432 175.328 -0.331 0.000 1.062 93 H CA 1.176 57.109 56.048 -0.191 0.000 1.350 93 H CB 0.199 29.953 29.762 -0.013 0.000 1.403 93 H HN 0.259 nan 8.280 nan 0.000 0.533 94 Q N 1.294 120.796 119.800 -0.496 0.000 2.079 94 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 94 Q C 2.199 177.841 176.000 -0.596 0.000 0.974 94 Q CA 0.991 56.061 55.803 -1.221 0.000 0.840 94 Q CB 0.195 28.261 28.738 -1.120 0.000 0.898 94 Q HN 0.341 nan 8.270 nan 0.000 0.430 95 R N -0.120 120.169 120.500 -0.351 0.000 2.075 95 R HA -0.121 4.219 4.340 0.000 0.000 0.232 95 R C 2.393 178.568 176.300 -0.208 0.000 1.126 95 R CA 1.728 57.693 56.100 -0.225 0.000 0.963 95 R CB -0.085 30.117 30.300 -0.164 0.000 0.858 95 R HN 0.446 nan 8.270 nan 0.000 0.435 96 Q N -0.292 119.371 119.800 -0.229 0.000 2.096 96 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 96 Q C 2.080 177.929 176.000 -0.250 0.000 0.982 96 Q CA 1.864 57.529 55.803 -0.230 0.000 0.850 96 Q CB -0.095 28.476 28.738 -0.278 0.000 0.901 96 Q HN 0.341 nan 8.270 nan 0.000 0.422 97 A N 1.211 123.876 122.820 -0.259 0.000 1.854 97 A HA -0.172 4.148 4.320 0.000 0.000 0.214 97 A C 1.887 179.160 177.584 -0.518 0.000 1.192 97 A CA 1.370 53.167 52.037 -0.399 0.000 0.611 97 A CB -0.312 18.685 19.000 -0.006 0.000 0.832 97 A HN 0.153 nan 8.150 nan 0.000 0.442 98 K N -0.055 120.248 120.400 -0.161 0.000 2.152 98 K HA -0.110 4.210 4.320 0.000 0.000 0.206 98 K C 2.211 178.800 176.600 -0.018 0.000 1.048 98 K CA 1.107 57.416 56.287 0.037 0.000 0.933 98 K CB -0.322 32.195 32.500 0.029 0.000 0.721 98 K HN 0.466 nan 8.250 nan 0.000 0.447 99 A N 1.380 124.137 122.820 -0.105 0.000 1.855 99 A HA -0.134 4.186 4.320 0.000 0.000 0.215 99 A C 2.118 179.658 177.584 -0.074 0.000 1.191 99 A CA 1.200 53.196 52.037 -0.068 0.000 0.613 99 A CB -0.693 18.258 19.000 -0.081 0.000 0.829 99 A HN 0.159 nan 8.150 nan 0.000 0.442 100 L N -1.548 119.560 121.223 -0.191 0.000 2.079 100 L HA -0.214 4.126 4.340 0.000 0.000 0.210 100 L C 2.501 179.348 176.870 -0.039 0.000 1.081 100 L CA 1.281 56.013 54.840 -0.180 0.000 0.752 100 L CB -0.555 41.312 42.059 -0.319 0.000 0.896 100 L HN 0.378 nan 8.230 nan 0.000 0.433 101 F N -0.499 119.488 119.950 0.061 0.000 2.146 101 F HA -0.127 4.400 4.527 0.000 0.000 0.298 101 F C 2.737 178.622 175.800 0.141 0.000 1.096 101 F CA 0.984 59.051 58.000 0.113 0.000 1.275 101 F CB -0.893 38.143 39.000 0.059 0.000 1.008 101 F HN -0.010 nan 8.300 nan 0.000 0.480 102 R N 0.859 121.508 120.500 0.249 0.000 2.083 102 R HA -0.201 4.139 4.340 0.000 0.000 0.237 102 R C 2.022 178.388 176.300 0.110 0.000 1.137 102 R CA 2.065 58.257 56.100 0.154 0.000 0.951 102 R CB -0.385 29.969 30.300 0.090 0.000 0.851 102 R HN 0.309 nan 8.270 nan 0.000 0.434 103 E N 0.259 120.508 120.200 0.081 0.000 2.051 103 E HA -0.073 4.277 4.350 0.000 0.000 0.192 103 E C 0.692 177.326 176.600 0.057 0.000 0.991 103 E CA 0.999 57.429 56.400 0.050 0.000 0.799 103 E CB -0.145 29.570 29.700 0.025 0.000 0.748 103 E HN 0.421 nan 8.360 nan 0.000 0.449 104 A N 0.278 123.165 122.820 0.112 0.000 2.366 104 A HA 0.306 4.626 4.320 0.000 0.000 0.250 104 A C 1.195 178.796 177.584 0.029 0.000 1.099 104 A CA 0.360 52.455 52.037 0.097 0.000 0.794 104 A CB 0.182 19.358 19.000 0.295 0.000 1.056 104 A HN 0.308 nan 8.150 nan 0.000 0.499 105 G N -0.755 107.951 108.800 -0.157 0.000 3.295 105 G HA2 0.325 4.285 3.960 0.000 0.000 0.231 105 G HA3 0.325 4.285 3.960 0.000 0.000 0.231 105 G C -0.245 174.538 174.900 -0.196 0.000 1.277 105 G CA -0.019 44.977 45.100 -0.173 0.000 1.013 105 G HN 0.475 nan 8.290 nan 0.000 0.509 106 Y N 0.618 120.944 120.300 0.043 0.000 2.335 106 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 106 Y C 1.100 177.016 175.900 0.026 0.000 1.094 106 Y CA -0.632 57.483 58.100 0.026 0.000 1.253 106 Y CB 1.236 39.706 38.460 0.016 0.000 1.203 106 Y HN 0.054 nan 8.280 nan 0.000 0.508 107 S N 4.226 120.035 115.700 0.181 0.000 2.576 107 S HA 0.137 4.607 4.470 0.000 0.000 0.276 107 S C -1.579 173.078 174.600 0.094 0.000 1.339 107 S CA -1.216 57.047 58.200 0.105 0.000 1.039 107 S CB 0.746 63.988 63.200 0.069 0.000 0.902 107 S HN 0.487 nan 8.310 nan 0.000 0.516 108 P HA -0.034 nan 4.420 nan 0.000 0.222 108 P C 1.262 178.586 177.300 0.039 0.000 1.147 108 P CA 0.840 63.980 63.100 0.068 0.000 0.790 108 P CB -0.076 31.663 31.700 0.065 0.000 0.780 109 S N -1.190 114.529 115.700 0.032 0.000 2.481 109 S HA -0.010 4.460 4.470 0.000 0.000 0.231 109 S C 1.783 176.382 174.600 -0.003 0.000 0.996 109 S CA 0.488 58.698 58.200 0.017 0.000 0.942 109 S CB -0.541 62.670 63.200 0.019 0.000 0.768 109 S HN 0.037 nan 8.310 nan 0.000 0.520 110 R N 0.658 121.148 120.500 -0.018 0.000 2.246 110 R HA 0.364 4.704 4.340 0.000 0.000 0.199 110 R C 0.135 176.348 176.300 -0.146 0.000 0.984 110 R CA 0.192 56.251 56.100 -0.068 0.000 1.015 110 R CB -0.336 29.926 30.300 -0.063 0.000 0.930 110 R HN 0.357 nan 8.270 nan 0.000 0.475 111 V N 1.077 120.909 119.914 -0.137 0.000 2.864 111 V HA 0.472 4.592 4.120 0.000 0.000 0.314 111 V C -0.152 175.932 176.094 -0.017 0.000 1.073 111 V CA -1.040 61.163 62.300 -0.162 0.000 0.956 111 V CB 2.843 34.489 31.823 -0.295 0.000 1.023 111 V HN 0.035 nan 8.190 nan 0.000 0.435 112 R N 2.575 123.082 120.500 0.011 0.000 2.533 112 R HA 0.445 4.785 4.340 0.000 0.000 0.288 112 R C -2.401 173.957 176.300 0.097 0.000 1.039 112 R CA -0.441 55.699 56.100 0.067 0.000 0.909 112 R CB 1.671 31.992 30.300 0.035 0.000 1.195 112 R HN 0.644 nan 8.270 nan 0.000 0.438 113 F N 5.538 125.520 119.950 0.055 0.000 2.444 113 F HA 0.448 4.975 4.527 0.000 0.000 0.342 113 F C -0.743 175.083 175.800 0.044 0.000 1.121 113 F CA -0.752 57.286 58.000 0.064 0.000 0.997 113 F CB 1.193 40.242 39.000 0.082 0.000 1.130 113 F HN 0.349 nan 8.300 nan 0.000 0.454 114 L N 7.588 128.818 121.223 0.011 0.000 2.277 114 L HA 0.325 4.665 4.340 0.000 0.000 0.284 114 L C -0.307 176.680 176.870 0.196 0.000 1.028 114 L CA -0.577 54.320 54.840 0.094 0.000 0.835 114 L CB 1.338 43.386 42.059 -0.019 0.000 1.215 114 L HN 0.577 nan 8.230 nan 0.000 0.425 115 L N 4.219 125.623 121.223 0.303 0.000 2.451 115 L HA 0.162 4.502 4.340 0.000 0.000 0.272 115 L C -0.287 176.667 176.870 0.139 0.000 1.258 115 L CA 0.447 55.447 54.840 0.266 0.000 1.132 115 L CB -0.512 41.644 42.059 0.161 0.000 1.361 115 L HN 0.786 nan 8.230 nan 0.000 0.438 116 S N 1.966 117.735 115.700 0.114 0.000 2.643 116 S HA 0.534 5.004 4.470 0.000 0.000 0.270 116 S C -0.763 173.865 174.600 0.048 0.000 1.166 116 S CA -1.150 57.087 58.200 0.061 0.000 0.815 116 S CB 1.557 64.778 63.200 0.036 0.000 1.139 116 S HN 0.410 nan 8.310 nan 0.000 0.472 117 R N 0.973 121.491 120.500 0.031 0.000 2.340 117 R HA 0.334 4.674 4.340 0.000 0.000 0.300 117 R C -1.984 174.319 176.300 0.006 0.000 1.069 117 R CA -1.858 54.256 56.100 0.023 0.000 0.984 117 R CB -0.011 30.299 30.300 0.017 0.000 1.003 117 R HN 0.355 nan 8.270 nan 0.000 0.459 118 P HA -0.240 nan 4.420 nan 0.000 0.216 118 P C 0.853 178.139 177.300 -0.023 0.000 1.167 118 P CA 1.535 64.621 63.100 -0.024 0.000 0.914 118 P CB 0.110 31.794 31.700 -0.027 0.000 0.793 119 L N -1.373 119.841 121.223 -0.015 0.000 2.456 119 L HA -0.115 4.225 4.340 0.000 0.000 0.224 119 L C 1.763 178.629 176.870 -0.007 0.000 1.148 119 L CA 1.055 55.888 54.840 -0.012 0.000 0.825 119 L CB -0.716 41.335 42.059 -0.012 0.000 0.937 119 L HN 0.008 nan 8.230 nan 0.000 0.450 120 D N -0.789 119.608 120.400 -0.004 0.000 2.201 120 D HA 0.004 4.644 4.640 0.000 0.000 0.209 120 D C 1.013 177.313 176.300 0.000 0.000 0.961 120 D CA 0.601 54.601 54.000 0.000 0.000 0.861 120 D CB 0.397 41.200 40.800 0.005 0.000 0.997 120 D HN 0.025 nan 8.370 nan 0.000 0.486 124 R N 1.277 121.786 120.500 0.016 0.000 2.393 124 R HA 0.533 4.873 4.340 0.000 0.000 0.244 124 R C -0.173 176.149 176.300 0.037 0.000 0.920 124 R CA 0.190 56.304 56.100 0.023 0.000 1.076 124 R CB 0.120 30.432 30.300 0.019 0.000 1.119 124 R HN 0.377 nan 8.270 nan 0.000 0.524 125 L N -0.458 120.793 121.223 0.046 0.000 2.334 125 L HA 0.626 4.966 4.340 0.000 0.000 0.270 125 L C 0.138 177.079 176.870 0.118 0.000 1.018 125 L CA -1.484 53.413 54.840 0.097 0.000 0.811 125 L CB 1.417 43.525 42.059 0.082 0.000 1.271 125 L HN -0.037 nan 8.230 nan 0.000 0.443 126 A N 1.456 124.369 122.820 0.155 0.000 2.409 126 A HA 0.266 4.586 4.320 0.000 0.000 0.262 126 A C -0.155 177.491 177.584 0.103 0.000 1.113 126 A CA -0.469 51.621 52.037 0.089 0.000 0.790 126 A CB -0.233 18.780 19.000 0.022 0.000 1.046 126 A HN 0.724 nan 8.150 nan 0.000 0.496 127 N N 1.193 119.925 118.700 0.054 0.000 2.479 127 N HA 0.124 4.864 4.740 0.000 0.000 0.257 127 N C 0.228 175.737 175.510 -0.002 0.000 1.232 127 N CA 0.820 53.893 53.050 0.038 0.000 0.920 127 N CB 0.487 38.984 38.487 0.018 0.000 1.105 127 N HN 0.783 nan 8.380 nan 0.000 0.444 128 D N -0.551 119.838 120.400 -0.019 0.000 2.772 128 D HA -0.170 4.470 4.640 0.000 0.000 0.233 128 D C -0.388 175.852 176.300 -0.101 0.000 1.143 128 D CA 0.919 54.878 54.000 -0.068 0.000 0.700 128 D CB -1.019 39.738 40.800 -0.071 0.000 1.076 128 D HN 0.363 nan 8.370 nan 0.000 0.430 129 S N -1.239 114.383 115.700 -0.130 0.000 2.632 129 S HA 0.202 4.672 4.470 0.000 0.000 0.237 129 S C -0.394 173.851 174.600 -0.591 0.000 1.037 129 S CA -0.362 57.619 58.200 -0.365 0.000 1.009 129 S CB 0.476 63.375 63.200 -0.501 0.000 0.974 129 S HN 0.346 nan 8.310 nan 0.000 0.544 130 Y N 2.043 122.306 120.300 -0.060 0.000 2.393 130 Y HA 0.350 4.900 4.550 0.000 0.000 0.341 130 Y C 1.218 177.083 175.900 -0.059 0.000 0.988 130 Y CA -0.992 57.077 58.100 -0.051 0.000 1.078 130 Y CB 1.112 39.546 38.460 -0.042 0.000 1.203 130 Y HN 0.063 nan 8.280 nan 0.000 0.453 131 Q N 1.585 121.436 119.800 0.085 0.000 2.402 131 Q HA 0.239 4.579 4.340 0.000 0.000 0.206 131 Q C -0.767 175.270 176.000 0.061 0.000 0.919 131 Q CA 0.494 56.321 55.803 0.039 0.000 0.923 131 Q CB 0.865 29.612 28.738 0.016 0.000 1.048 131 Q HN 0.546 nan 8.270 nan 0.000 0.515 132 L N 0.525 121.807 121.223 0.099 0.000 2.565 132 L HA 0.498 4.838 4.340 0.000 0.000 0.261 132 L C -1.980 174.944 176.870 0.091 0.000 0.932 132 L CA -0.710 54.184 54.840 0.090 0.000 0.878 132 L CB 2.672 44.780 42.059 0.083 0.000 1.333 132 L HN -0.097 nan 8.230 nan 0.000 0.409 133 V N 4.986 124.951 119.914 0.085 0.000 2.525 133 V HA 0.479 4.599 4.120 0.000 0.000 0.299 133 V C -0.977 175.185 176.094 0.113 0.000 1.034 133 V CA -0.440 61.896 62.300 0.061 0.000 0.863 133 V CB 1.618 33.444 31.823 0.005 0.000 0.999 133 V HN 0.643 nan 8.190 nan 0.000 0.423 134 F N 3.605 123.551 119.950 -0.008 0.000 2.427 134 F HA 0.855 5.382 4.527 0.000 0.000 0.346 134 F C 0.454 176.250 175.800 -0.006 0.000 1.120 134 F CA -0.330 57.673 58.000 0.004 0.000 1.033 134 F CB 1.643 40.649 39.000 0.010 0.000 1.126 134 F HN 0.561 nan 8.300 nan 0.000 0.462 135 G N 4.544 112.855 108.800 -0.814 0.000 2.609 135 G HA2 0.449 4.409 3.960 0.000 0.000 0.308 135 G HA3 0.449 4.409 3.960 0.000 0.000 0.308 135 G C -1.927 172.523 174.900 -0.750 0.000 1.369 135 G CA -0.634 44.121 45.100 -0.574 0.000 0.958 135 G HN 0.632 nan 8.290 nan 0.000 0.499 136 Q N 1.482 121.043 119.800 -0.400 0.000 2.523 136 Q HA 0.546 4.886 4.340 0.000 0.000 0.251 136 Q C -0.458 175.492 176.000 -0.084 0.000 1.033 136 Q CA -0.618 55.067 55.803 -0.197 0.000 0.746 136 Q CB 1.262 30.031 28.738 0.052 0.000 1.189 136 Q HN 0.773 nan 8.270 nan 0.000 0.508 137 V N -0.443 119.417 119.914 -0.089 0.000 3.156 137 V HA 0.757 4.877 4.120 0.000 0.000 0.311 137 V C -0.180 175.895 176.094 -0.032 0.000 1.208 137 V CA -0.999 61.273 62.300 -0.047 0.000 1.063 137 V CB 1.894 33.684 31.823 -0.055 0.000 1.098 137 V HN 0.487 nan 8.190 nan 0.000 0.452 138 S N 2.623 118.311 115.700 -0.019 0.000 2.592 138 S HA 0.497 4.967 4.470 0.000 0.000 0.271 138 S C -2.208 172.379 174.600 -0.022 0.000 1.326 138 S CA -0.538 57.654 58.200 -0.013 0.000 1.024 138 S CB 0.643 63.840 63.200 -0.006 0.000 0.921 138 S HN 0.880 nan 8.310 nan 0.000 0.527 142 L N 1.016 122.217 121.223 -0.038 0.000 1.990 142 L HA -0.152 4.188 4.340 0.000 0.000 0.213 142 L C 2.556 179.412 176.870 -0.023 0.000 1.072 142 L CA 1.426 56.247 54.840 -0.032 0.000 0.755 142 L CB -0.280 41.764 42.059 -0.025 0.000 0.889 142 L HN -0.052 nan 8.230 nan 0.000 0.432 143 K N -0.037 120.334 120.400 -0.048 0.000 2.026 143 K HA -0.198 4.122 4.320 0.000 0.000 0.208 143 K C 2.133 178.681 176.600 -0.086 0.000 1.048 143 K CA 1.558 57.788 56.287 -0.094 0.000 0.929 143 K CB -0.145 32.224 32.500 -0.218 0.000 0.713 143 K HN 0.310 nan 8.250 nan 0.000 0.439 144 A N 1.165 123.939 122.820 -0.077 0.000 1.933 144 A HA -0.161 4.159 4.320 0.000 0.000 0.218 144 A C 2.017 179.592 177.584 -0.016 0.000 1.175 144 A CA 1.111 53.117 52.037 -0.052 0.000 0.628 144 A CB -0.444 18.528 19.000 -0.047 0.000 0.814 144 A HN 0.315 nan 8.150 nan 0.000 0.444 145 L N -0.145 121.070 121.223 -0.013 0.000 2.093 145 L HA -0.081 4.259 4.340 0.000 0.000 0.208 145 L C 2.373 179.267 176.870 0.040 0.000 1.085 145 L CA 1.687 56.526 54.840 -0.002 0.000 0.755 145 L CB -0.416 41.628 42.059 -0.025 0.000 0.904 145 L HN 0.160 nan 8.230 nan 0.000 0.435 146 V N -0.238 119.711 119.914 0.058 0.000 2.295 146 V HA -0.272 3.848 4.120 0.000 0.000 0.246 146 V C 2.209 178.401 176.094 0.163 0.000 1.049 146 V CA 1.964 64.333 62.300 0.116 0.000 1.024 146 V CB -0.810 31.084 31.823 0.120 0.000 0.648 146 V HN 0.441 nan 8.190 nan 0.000 0.447 147 D N 0.392 120.865 120.400 0.122 0.000 2.178 147 D HA -0.090 4.550 4.640 0.000 0.000 0.202 147 D C 2.177 178.554 176.300 0.127 0.000 0.974 147 D CA 1.591 55.668 54.000 0.128 0.000 0.841 147 D CB -0.133 40.698 40.800 0.051 0.000 0.953 147 D HN 0.471 nan 8.370 nan 0.000 0.478 148 A N 0.964 123.835 122.820 0.086 0.000 1.898 148 A HA 0.128 4.448 4.320 0.000 0.000 0.214 148 A C 2.280 179.912 177.584 0.080 0.000 1.183 148 A CA 1.666 53.741 52.037 0.064 0.000 0.622 148 A CB -0.437 18.576 19.000 0.023 0.000 0.824 148 A HN 0.218 nan 8.150 nan 0.000 0.444 149 A N -1.582 121.299 122.820 0.102 0.000 1.930 149 A HA -0.083 4.237 4.320 0.000 0.000 0.215 149 A C 2.069 179.754 177.584 0.169 0.000 1.176 149 A CA 0.960 53.056 52.037 0.099 0.000 0.632 149 A CB -0.889 18.165 19.000 0.089 0.000 0.819 149 A HN 0.779 nan 8.150 nan 0.000 0.445 150 W N 1.246 122.558 121.300 0.021 0.000 2.302 150 W HA -0.190 4.470 4.660 0.000 0.000 0.320 150 W C -1.163 175.374 176.519 0.031 0.000 1.241 150 W CA 2.529 59.889 57.345 0.026 0.000 1.264 150 W CB -1.137 28.340 29.460 0.028 0.000 1.154 150 W HN 0.283 nan 8.180 nan 0.000 0.483 151 P HA -0.179 nan 4.420 nan 0.000 0.218 151 P C 1.637 178.925 177.300 -0.020 0.000 1.148 151 P CA 1.812 64.927 63.100 0.025 0.000 0.822 151 P CB -0.424 31.324 31.700 0.080 0.000 0.784 152 L N -2.177 119.060 121.223 0.022 0.000 2.240 152 L HA -0.016 4.324 4.340 0.000 0.000 0.211 152 L C 1.307 178.224 176.870 0.078 0.000 1.106 152 L CA 0.193 55.093 54.840 0.100 0.000 0.793 152 L CB -0.696 41.432 42.059 0.116 0.000 0.927 152 L HN -0.018 nan 8.230 nan 0.000 0.446 153 L N 0.821 121.997 121.223 -0.077 0.000 2.416 153 L HA 0.121 4.461 4.340 0.000 0.000 0.272 153 L C 0.525 177.263 176.870 -0.221 0.000 1.161 153 L CA 0.099 54.844 54.840 -0.158 0.000 0.845 153 L CB 0.636 42.492 42.059 -0.340 0.000 1.119 153 L HN 0.171 nan 8.230 nan 0.000 0.464 154 R N 2.687 123.098 120.500 -0.148 0.000 2.549 154 R HA 0.404 4.744 4.340 0.000 0.000 0.267 154 R C -0.370 175.827 176.300 -0.172 0.000 1.045 154 R CA -0.880 55.132 56.100 -0.148 0.000 1.115 154 R CB 0.758 30.998 30.300 -0.099 0.000 1.121 154 R HN 0.517 nan 8.270 nan 0.000 0.543 155 R N 0.289 120.701 120.500 -0.146 0.000 2.537 155 R HA 0.111 4.451 4.340 0.000 0.000 0.280 155 R C 0.811 177.074 176.300 -0.062 0.000 1.058 155 R CA 0.954 56.983 56.100 -0.118 0.000 1.057 155 R CB 0.343 30.587 30.300 -0.094 0.000 0.973 155 R HN 0.997 nan 8.270 nan 0.000 0.438 156 G N 1.335 110.125 108.800 -0.018 0.000 2.176 156 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 156 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 156 G C 0.413 175.323 174.900 0.017 0.000 0.979 156 G CA -0.201 44.915 45.100 0.026 0.000 0.641 156 G HN 0.898 nan 8.290 nan 0.000 0.530 157 G N -0.226 108.558 108.800 -0.028 0.000 2.425 157 G HA2 0.791 4.751 3.960 0.000 0.000 0.302 157 G HA3 0.791 4.751 3.960 0.000 0.000 0.302 157 G C -0.060 174.845 174.900 0.009 0.000 1.159 157 G CA 0.494 45.581 45.100 -0.023 0.000 0.865 157 G HN 1.531 nan 8.290 nan 0.000 0.515 158 A N 0.948 123.798 122.820 0.050 0.000 2.355 158 A HA 0.656 4.976 4.320 0.000 0.000 0.317 158 A C -0.990 176.659 177.584 0.108 0.000 1.094 158 A CA -0.605 51.490 52.037 0.097 0.000 0.764 158 A CB 1.748 20.810 19.000 0.103 0.000 1.230 158 A HN 0.994 nan 8.150 nan 0.000 0.448 159 L N 3.402 124.716 121.223 0.151 0.000 2.272 159 L HA 0.668 5.009 4.340 0.000 0.000 0.289 159 L C -1.004 175.929 176.870 0.104 0.000 1.032 159 L CA -0.172 54.749 54.840 0.135 0.000 0.810 159 L CB 1.510 43.691 42.059 0.204 0.000 1.205 159 L HN 0.377 nan 8.230 nan 0.000 0.422 160 V N 6.968 126.926 119.914 0.073 0.000 2.357 160 V HA 0.401 4.521 4.120 0.000 0.000 0.284 160 V C -0.095 175.933 176.094 -0.110 0.000 1.018 160 V CA -0.468 61.868 62.300 0.060 0.000 0.841 160 V CB 1.306 33.253 31.823 0.206 0.000 0.991 160 V HN 0.590 nan 8.190 nan 0.000 0.437 161 L N 4.972 126.141 121.223 -0.091 0.000 2.277 161 L HA 0.686 5.026 4.340 0.000 0.000 0.284 161 L C 0.713 177.506 176.870 -0.129 0.000 1.028 161 L CA -0.432 54.309 54.840 -0.167 0.000 0.835 161 L CB 1.358 43.366 42.059 -0.085 0.000 1.215 161 L HN 0.705 nan 8.230 nan 0.000 0.425 162 A N 2.018 124.707 122.820 -0.219 0.000 2.445 162 A HA 0.197 4.517 4.320 0.000 0.000 0.242 162 A C 0.647 178.212 177.584 -0.031 0.000 1.075 162 A CA -0.224 51.782 52.037 -0.052 0.000 0.777 162 A CB 0.029 19.042 19.000 0.022 0.000 1.013 162 A HN 0.906 nan 8.150 nan 0.000 0.493 163 D N 0.174 120.581 120.400 0.010 0.000 2.860 163 D HA -0.268 4.372 4.640 0.000 0.000 0.229 163 D C 1.035 177.328 176.300 -0.012 0.000 1.169 163 D CA 1.344 55.346 54.000 0.003 0.000 0.737 163 D CB -1.494 39.312 40.800 0.010 0.000 1.080 163 D HN 0.862 nan 8.370 nan 0.000 0.424 164 A N -0.567 122.242 122.820 -0.019 0.000 2.168 164 A HA 0.075 4.395 4.320 0.000 0.000 0.215 164 A C 2.190 179.766 177.584 -0.014 0.000 1.152 164 A CA 0.527 52.552 52.037 -0.021 0.000 0.716 164 A CB -0.040 18.945 19.000 -0.025 0.000 0.794 164 A HN 0.399 nan 8.150 nan 0.000 0.465 165 L N -1.244 119.972 121.223 -0.012 0.000 2.693 165 L HA 0.296 4.636 4.340 0.000 0.000 0.235 165 L C 0.013 176.874 176.870 -0.016 0.000 1.127 165 L CA -0.260 54.572 54.840 -0.013 0.000 0.914 165 L CB 0.014 42.066 42.059 -0.012 0.000 1.193 165 L HN 0.241 nan 8.230 nan 0.000 0.502 166 L N 1.499 122.712 121.223 -0.016 0.000 3.762 166 L HA -0.330 4.010 4.340 0.000 0.000 0.460 166 L C -0.160 176.695 176.870 -0.025 0.000 1.255 166 L CA 0.276 55.105 54.840 -0.018 0.000 0.783 166 L CB -1.550 40.500 42.059 -0.014 0.000 1.600 166 L HN 0.488 nan 8.230 nan 0.000 0.862 167 D N -0.685 119.694 120.400 -0.035 0.000 3.039 167 D HA -0.254 4.386 4.640 0.000 0.000 0.222 167 D C 1.359 177.632 176.300 -0.044 0.000 1.179 167 D CA 1.769 55.738 54.000 -0.051 0.000 0.880 167 D CB -0.947 39.822 40.800 -0.053 0.000 1.115 167 D HN 1.021 nan 8.370 nan 0.000 0.416 168 G N -1.715 107.066 108.800 -0.032 0.000 2.195 168 G HA2 -0.419 3.541 3.960 0.000 0.000 0.246 168 G HA3 -0.419 3.541 3.960 0.000 0.000 0.246 168 G C 1.171 176.058 174.900 -0.020 0.000 0.984 168 G CA 1.082 46.167 45.100 -0.026 0.000 0.633 168 G HN 0.411 nan 8.290 nan 0.000 0.525 169 T N 1.533 116.074 114.554 -0.021 0.000 2.718 169 T HA -0.167 4.183 4.350 0.000 0.000 0.266 169 T C 1.749 176.441 174.700 -0.013 0.000 1.033 169 T CA 1.562 63.651 62.100 -0.017 0.000 1.151 169 T CB -0.484 68.374 68.868 -0.016 0.000 0.853 169 T HN 1.029 nan 8.240 nan 0.000 0.466 170 I N -1.184 119.378 120.570 -0.013 0.000 3.381 170 I HA 0.371 4.541 4.170 0.000 0.000 0.275 170 I C 0.889 177.001 176.117 -0.009 0.000 1.252 170 I CA -0.515 60.779 61.300 -0.010 0.000 1.292 170 I CB -0.155 37.839 38.000 -0.009 0.000 1.396 170 I HN 0.229 nan 8.210 nan 0.000 0.637 171 A N 2.049 124.865 122.820 -0.008 0.000 2.475 171 A HA -0.189 4.131 4.320 0.000 0.000 0.295 171 A C -0.213 177.366 177.584 -0.007 0.000 1.457 171 A CA 1.110 53.143 52.037 -0.007 0.000 0.734 171 A CB -1.900 17.096 19.000 -0.007 0.000 1.118 171 A HN 0.889 nan 8.150 nan 0.000 0.400 172 D N -0.703 119.692 120.400 -0.007 0.000 2.613 172 D HA 0.456 5.096 4.640 0.000 0.000 0.230 172 D C 1.062 177.359 176.300 -0.006 0.000 1.365 172 D CA -0.499 53.497 54.000 -0.007 0.000 0.976 172 D CB 1.107 41.903 40.800 -0.008 0.000 1.415 172 D HN 0.211 nan 8.370 nan 0.000 0.589 173 Q N 0.394 120.191 119.800 -0.005 0.000 2.062 173 Q HA -0.179 4.161 4.340 0.000 0.000 0.209 173 Q C 2.099 178.095 176.000 -0.005 0.000 0.996 173 Q CA 2.866 58.666 55.803 -0.005 0.000 0.859 173 Q CB -0.533 28.202 28.738 -0.004 0.000 0.920 173 Q HN 0.730 nan 8.270 nan 0.000 0.415 174 T N -1.534 113.017 114.554 -0.005 0.000 2.684 174 T HA -0.203 4.147 4.350 0.000 0.000 0.267 174 T C 1.266 175.963 174.700 -0.005 0.000 1.036 174 T CA 1.155 63.252 62.100 -0.005 0.000 1.148 174 T CB -0.304 68.561 68.868 -0.005 0.000 0.863 174 T HN 0.001 nan 8.240 nan 0.000 0.436 175 R N 3.228 123.724 120.500 -0.006 0.000 3.152 175 R HA 0.410 4.750 4.340 0.000 0.000 0.209 175 R C 0.092 176.388 176.300 -0.006 0.000 1.649 175 R CA 0.313 56.409 56.100 -0.007 0.000 1.185 175 R CB -1.050 29.246 30.300 -0.008 0.000 1.258 175 R HN 0.672 nan 8.270 nan 0.000 0.656 176 K N 1.540 121.937 120.400 -0.006 0.000 2.143 176 K HA 0.502 4.822 4.320 0.000 0.000 0.272 176 K C -0.696 175.900 176.600 -0.006 0.000 1.001 176 K CA -0.362 55.921 56.287 -0.006 0.000 0.915 176 K CB 1.156 33.653 32.500 -0.006 0.000 1.047 176 K HN 0.598 nan 8.250 nan 0.000 0.458 177 D N -1.509 118.887 120.400 -0.007 0.000 2.751 177 D HA 0.432 5.072 4.640 0.000 0.000 0.236 177 D C 1.161 177.456 176.300 -0.008 0.000 1.196 177 D CA 0.339 54.334 54.000 -0.007 0.000 0.741 177 D CB 1.248 42.044 40.800 -0.007 0.000 1.474 177 D HN 0.473 nan 8.370 nan 0.000 0.452 178 R N 1.462 121.957 120.500 -0.008 0.000 2.083 178 R HA -0.142 4.198 4.340 0.000 0.000 0.237 178 R C 1.362 177.655 176.300 -0.012 0.000 1.137 178 R CA 2.506 58.600 56.100 -0.010 0.000 0.951 178 R CB -1.299 28.996 30.300 -0.009 0.000 0.851 178 R HN 0.595 nan 8.270 nan 0.000 0.434 179 D N -0.744 119.650 120.400 -0.010 0.000 2.084 179 D HA -0.108 4.532 4.640 0.000 0.000 0.196 179 D C 2.035 178.328 176.300 -0.012 0.000 0.985 179 D CA 2.136 56.129 54.000 -0.011 0.000 0.826 179 D CB -0.852 39.943 40.800 -0.008 0.000 0.978 179 D HN 0.410 nan 8.370 nan 0.000 0.456 180 T N 0.236 114.784 114.554 -0.010 0.000 2.737 180 T HA -0.239 4.111 4.350 0.000 0.000 0.269 180 T C 1.820 176.514 174.700 -0.010 0.000 1.040 180 T CA 1.811 63.905 62.100 -0.010 0.000 1.142 180 T CB -0.120 68.742 68.868 -0.009 0.000 0.861 180 T HN 0.146 nan 8.240 nan 0.000 0.456 181 Q N -0.614 119.179 119.800 -0.011 0.000 2.167 181 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 181 Q C 2.341 178.332 176.000 -0.015 0.000 0.970 181 Q CA 1.280 57.076 55.803 -0.012 0.000 0.855 181 Q CB -0.251 28.479 28.738 -0.013 0.000 0.911 181 Q HN 0.622 nan 8.270 nan 0.000 0.438 182 A N 0.415 123.224 122.820 -0.017 0.000 1.898 182 A HA 0.030 4.350 4.320 0.000 0.000 0.214 182 A C 2.232 179.805 177.584 -0.019 0.000 1.183 182 A CA 1.230 53.253 52.037 -0.023 0.000 0.622 182 A CB -0.788 18.196 19.000 -0.025 0.000 0.824 182 A HN 0.495 nan 8.150 nan 0.000 0.444 183 A N -0.374 122.437 122.820 -0.015 0.000 1.902 183 A HA -0.160 4.160 4.320 0.000 0.000 0.217 183 A C 2.265 179.846 177.584 -0.005 0.000 1.181 183 A CA 1.607 53.637 52.037 -0.011 0.000 0.623 183 A CB -0.496 18.497 19.000 -0.012 0.000 0.818 183 A HN 0.490 nan 8.150 nan 0.000 0.443 184 R N -0.503 119.993 120.500 -0.006 0.000 2.081 184 R HA -0.161 4.179 4.340 0.000 0.000 0.235 184 R C 2.007 178.311 176.300 0.006 0.000 1.131 184 R CA 1.700 57.799 56.100 -0.002 0.000 0.960 184 R CB -0.359 29.938 30.300 -0.004 0.000 0.856 184 R HN 0.702 nan 8.270 nan 0.000 0.436 185 D N -0.259 120.143 120.400 0.003 0.000 2.144 185 D HA -0.130 4.510 4.640 0.000 0.000 0.200 185 D C 1.556 177.883 176.300 0.044 0.000 0.978 185 D CA 1.194 55.202 54.000 0.013 0.000 0.833 185 D CB 0.192 40.983 40.800 -0.015 0.000 0.961 185 D HN 0.297 nan 8.370 nan 0.000 0.470 186 A N 0.903 123.740 122.820 0.028 0.000 1.858 186 A HA -0.219 4.101 4.320 0.000 0.000 0.216 186 A C 2.036 179.665 177.584 0.074 0.000 1.190 186 A CA 2.076 54.148 52.037 0.058 0.000 0.617 186 A CB -0.869 18.142 19.000 0.018 0.000 0.827 186 A HN 0.313 nan 8.150 nan 0.000 0.443 187 D N -0.720 119.698 120.400 0.030 0.000 2.092 187 D HA -0.237 4.403 4.640 0.000 0.000 0.193 187 D C 1.984 178.288 176.300 0.007 0.000 0.994 187 D CA 1.783 55.789 54.000 0.010 0.000 0.828 187 D CB -0.210 40.591 40.800 0.001 0.000 0.963 187 D HN 0.618 nan 8.370 nan 0.000 0.450 188 E N -1.593 118.620 120.200 0.021 0.000 2.085 188 E HA -0.271 4.079 4.350 0.000 0.000 0.194 188 E C 2.026 178.639 176.600 0.022 0.000 0.994 188 E CA 0.903 57.312 56.400 0.015 0.000 0.801 188 E CB -0.338 29.377 29.700 0.025 0.000 0.743 188 E HN 0.511 nan 8.360 nan 0.000 0.453 189 Y N 0.934 121.195 120.300 -0.064 0.000 2.200 189 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 189 Y C 1.963 177.795 175.900 -0.115 0.000 1.137 189 Y CA 1.632 59.682 58.100 -0.083 0.000 1.163 189 Y CB -0.202 38.210 38.460 -0.081 0.000 0.988 189 Y HN 0.035 nan 8.280 nan 0.000 0.518 190 I N 0.076 120.559 120.570 -0.144 0.000 2.226 190 I HA -0.324 3.846 4.170 0.000 0.000 0.245 190 I C 2.132 178.086 176.117 -0.271 0.000 1.100 190 I CA 1.541 62.689 61.300 -0.254 0.000 1.374 190 I CB -0.324 37.616 38.000 -0.100 0.000 1.057 190 I HN 0.124 nan 8.210 nan 0.000 0.413 191 R N 0.217 120.616 120.500 -0.169 0.000 2.339 191 R HA -0.060 4.280 4.340 0.000 0.000 0.199 191 R C 2.151 178.352 176.300 -0.165 0.000 1.018 191 R CA 1.128 57.147 56.100 -0.135 0.000 1.036 191 R CB -0.142 30.114 30.300 -0.074 0.000 0.899 191 R HN 0.431 nan 8.270 nan 0.000 0.473 192 S N -0.049 115.502 115.700 -0.248 0.000 2.503 192 S HA 0.083 4.553 4.470 0.000 0.000 0.215 192 S C 0.933 175.351 174.600 -0.304 0.000 1.003 192 S CA -0.548 57.509 58.200 -0.238 0.000 0.910 192 S CB 0.078 63.146 63.200 -0.220 0.000 0.790 192 S HN 0.307 nan 8.310 nan 0.000 0.514 193 I N 1.891 122.197 120.570 -0.440 0.000 2.634 193 I HA 0.381 4.551 4.170 0.000 0.000 0.284 193 I C -0.187 175.760 176.117 -0.283 0.000 1.124 193 I CA -0.197 60.832 61.300 -0.453 0.000 1.417 193 I CB 1.099 38.664 38.000 -0.724 0.000 1.396 193 I HN 0.111 nan 8.210 nan 0.000 0.571 194 E N 4.273 124.358 120.200 -0.192 0.000 2.277 194 E HA 0.500 4.850 4.350 0.000 0.000 0.274 194 E C 0.494 177.083 176.600 -0.019 0.000 1.022 194 E CA 0.555 56.902 56.400 -0.089 0.000 0.853 194 E CB 1.178 30.846 29.700 -0.052 0.000 1.086 194 E HN 0.879 nan 8.360 nan 0.000 0.397 195 G N 1.949 110.745 108.800 -0.007 0.000 2.176 195 G HA2 -0.109 3.851 3.960 0.000 0.000 0.252 195 G HA3 -0.109 3.851 3.960 0.000 0.000 0.252 195 G C -0.094 174.837 174.900 0.051 0.000 1.024 195 G CA 0.228 45.345 45.100 0.028 0.000 0.755 195 G HN 0.695 nan 8.290 nan 0.000 0.507 196 A N 0.247 123.047 122.820 -0.033 0.000 2.365 196 A HA 0.790 5.110 4.320 0.000 0.000 0.318 196 A C -0.342 177.183 177.584 -0.099 0.000 1.091 196 A CA -0.705 51.339 52.037 0.013 0.000 0.763 196 A CB 1.078 20.012 19.000 -0.111 0.000 1.248 196 A HN 0.421 nan 8.150 nan 0.000 0.442 197 H N 1.185 120.342 119.070 0.146 0.000 2.488 197 H HA 0.468 5.024 4.556 0.000 0.000 0.322 197 H C -0.873 174.496 175.328 0.069 0.000 1.078 197 H CA -0.369 55.731 56.048 0.087 0.000 1.260 197 H CB 1.522 31.339 29.762 0.092 0.000 1.425 197 H HN 0.312 nan 8.280 nan 0.000 0.471 198 V N 2.543 122.545 119.914 0.146 0.000 2.384 198 V HA 0.559 4.679 4.120 0.000 0.000 0.287 198 V C 0.133 176.268 176.094 0.070 0.000 1.020 198 V CA -0.779 61.568 62.300 0.078 0.000 0.850 198 V CB 1.314 33.147 31.823 0.016 0.000 0.987 198 V HN 0.911 nan 8.190 nan 0.000 0.436 199 A N 5.765 128.624 122.820 0.066 0.000 2.343 199 A HA 0.852 5.172 4.320 0.000 0.000 0.308 199 A C -0.353 177.256 177.584 0.041 0.000 1.092 199 A CA -0.775 51.292 52.037 0.049 0.000 0.751 199 A CB 1.121 20.152 19.000 0.052 0.000 1.203 199 A HN 0.805 nan 8.150 nan 0.000 0.452 200 R N 2.122 122.640 120.500 0.031 0.000 2.409 200 R HA 0.609 4.949 4.340 0.000 0.000 0.313 200 R C -1.261 175.056 176.300 0.029 0.000 0.953 200 R CA -0.295 55.821 56.100 0.026 0.000 0.849 200 R CB 1.488 31.797 30.300 0.015 0.000 1.171 200 R HN 0.696 nan 8.270 nan 0.000 0.458 201 L N 3.664 124.909 121.223 0.036 0.000 2.319 201 L HA 0.566 4.906 4.340 0.000 0.000 0.267 201 L C -1.766 175.132 176.870 0.048 0.000 1.011 201 L CA -2.231 52.636 54.840 0.045 0.000 0.818 201 L CB 1.977 44.068 42.059 0.054 0.000 1.316 201 L HN 0.413 nan 8.230 nan 0.000 0.432 202 P HA 0.183 nan 4.420 nan 0.000 0.228 202 P C -0.824 176.554 177.300 0.130 0.000 1.748 202 P CA 0.252 63.391 63.100 0.066 0.000 0.909 202 P CB -0.089 31.669 31.700 0.098 0.000 1.882 203 L N -0.183 121.101 121.223 0.102 0.000 2.346 203 L HA 0.597 4.937 4.340 0.000 0.000 0.276 203 L C 1.338 178.260 176.870 0.087 0.000 1.006 203 L CA -0.246 54.678 54.840 0.140 0.000 0.817 203 L CB 1.684 43.811 42.059 0.113 0.000 1.272 203 L HN 0.280 nan 8.230 nan 0.000 0.421 204 G N 2.354 111.218 108.800 0.107 0.000 2.596 204 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 204 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 204 G C 0.568 175.466 174.900 -0.003 0.000 1.240 204 G CA 0.361 45.499 45.100 0.063 0.000 0.985 204 G HN 0.990 nan 8.290 nan 0.000 0.555 205 A N 0.533 123.354 122.820 0.000 0.000 2.370 205 A HA 0.664 4.984 4.320 0.000 0.000 0.238 205 A C 1.507 179.076 177.584 -0.025 0.000 1.289 205 A CA 1.418 53.439 52.037 -0.027 0.000 0.885 205 A CB -0.906 18.086 19.000 -0.013 0.000 0.961 205 A HN 2.803 nan 8.150 nan 0.000 0.499 206 G N -0.565 108.228 108.800 -0.011 0.000 3.373 206 G HA2 0.131 4.091 3.960 0.000 0.000 0.685 206 G HA3 0.131 4.091 3.960 0.000 0.000 0.685 206 G C -0.924 173.983 174.900 0.012 0.000 1.166 206 G CA -0.338 44.760 45.100 -0.004 0.000 1.063 206 G HN 0.888 nan 8.290 nan 0.000 0.481 207 L N 2.513 123.753 121.223 0.029 0.000 2.289 207 L HA 0.863 5.203 4.340 0.000 0.000 0.285 207 L C 0.483 177.371 176.870 0.031 0.000 1.049 207 L CA -0.083 54.779 54.840 0.038 0.000 0.804 207 L CB 1.743 43.841 42.059 0.065 0.000 1.195 207 L HN 0.506 nan 8.230 nan 0.000 0.428 208 T N 5.024 119.591 114.554 0.021 0.000 2.791 208 T HA 0.481 4.831 4.350 0.000 0.000 0.288 208 T C -0.890 173.832 174.700 0.038 0.000 0.999 208 T CA -0.341 61.773 62.100 0.023 0.000 0.952 208 T CB 1.224 70.096 68.868 0.008 0.000 0.938 208 T HN 0.508 nan 8.240 nan 0.000 0.444 209 V N 4.476 124.425 119.914 0.058 0.000 2.448 209 V HA 0.861 4.981 4.120 0.000 0.000 0.295 209 V C -0.582 175.576 176.094 0.105 0.000 1.025 209 V CA -0.711 61.640 62.300 0.084 0.000 0.859 209 V CB 1.485 33.363 31.823 0.091 0.000 0.988 209 V HN 0.679 nan 8.190 nan 0.000 0.431 210 V N 6.296 126.296 119.914 0.143 0.000 2.407 210 V HA 0.806 4.926 4.120 0.000 0.000 0.291 210 V C -0.142 176.139 176.094 0.311 0.000 1.018 210 V CA 0.631 63.048 62.300 0.194 0.000 0.842 210 V CB 1.749 33.638 31.823 0.111 0.000 0.996 210 V HN 1.300 nan 8.190 nan 0.000 0.426 211 T N 3.909 118.643 114.554 0.300 0.000 2.895 211 T HA 0.464 4.814 4.350 0.000 0.000 0.283 211 T C -0.287 174.587 174.700 0.290 0.000 1.014 211 T CA -0.667 61.593 62.100 0.266 0.000 1.037 211 T CB 1.382 70.383 68.868 0.222 0.000 1.006 211 T HN 0.944 nan 8.240 nan 0.000 0.468 212 K N 2.988 123.431 120.400 0.072 0.000 2.349 212 K HA 0.528 4.848 4.320 0.000 0.000 0.289 212 K C 0.457 177.061 176.600 0.007 0.000 1.064 212 K CA -0.615 55.642 56.287 -0.050 0.000 0.947 212 K CB 0.118 32.325 32.500 -0.488 0.000 1.007 212 K HN 0.840 nan 8.250 nan 0.000 0.478 213 A N 4.729 127.524 122.820 -0.042 0.000 2.466 213 A HA 0.169 4.489 4.320 0.000 0.000 0.238 213 A C -0.008 177.566 177.584 -0.016 0.000 1.074 213 A CA -0.229 51.771 52.037 -0.062 0.000 0.774 213 A CB 0.135 18.999 19.000 -0.227 0.000 1.015 213 A HN 0.789 nan 8.150 nan 0.000 0.498 214 L N 0.618 121.828 121.223 -0.021 0.000 2.479 214 L HA 0.293 4.633 4.340 0.000 0.000 0.249 214 L C 1.203 177.799 176.870 -0.456 0.000 1.178 214 L CA -0.521 54.199 54.840 -0.201 0.000 0.811 214 L CB 0.255 42.207 42.059 -0.177 0.000 1.187 214 L HN 0.742 nan 8.230 nan 0.000 0.480 215 E N 0.909 120.903 120.200 -0.343 0.000 2.376 215 E HA 0.029 4.379 4.350 0.000 0.000 0.266 215 E C -1.216 175.141 176.600 -0.404 0.000 1.009 215 E CA -0.026 56.216 56.400 -0.263 0.000 0.902 215 E CB 0.341 29.971 29.700 -0.118 0.000 0.972 215 E HN 0.348 nan 8.360 nan 0.000 0.439 216 H N 3.380 122.482 119.070 0.053 0.000 2.609 216 H HA 0.081 4.637 4.556 0.000 0.000 0.344 216 H C 0.704 176.084 175.328 0.086 0.000 1.040 216 H CA -0.540 55.555 56.048 0.079 0.000 1.216 216 H CB 1.381 31.191 29.762 0.080 0.000 1.529 216 H HN 0.670 nan 8.280 nan 0.000 0.519 217 H N 3.150 122.310 119.070 0.149 0.000 2.395 217 H HA -0.088 4.468 4.556 0.000 0.000 0.299 217 H C 0.737 176.112 175.328 0.078 0.000 1.070 217 H CA 1.481 57.580 56.048 0.085 0.000 1.356 217 H CB 0.352 30.152 29.762 0.063 0.000 1.401 217 H HN 0.885 nan 8.280 nan 0.000 0.524 218 H N 0.000 119.236 119.070 0.276 0.000 2.539 218 H HA 0.000 4.556 4.556 0.000 0.000 0.296 218 H CA 0.000 56.149 56.048 0.169 0.000 1.023 218 H CB 0.000 29.825 29.762 0.105 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496