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 2ah6_1_B DATA FIRST_RESID 19 DATA SEQUENCE RLAKDDTRVV AYGTTDELNS FVGSAITQLD ENTFADIRGE LFKIQHELFD DATA SEQUENCE CGGDLAXLKV KEDRPYKAKQ EIVDFLEQRI DAYIKEAPEL ERFILPGGSE DATA SEQUENCE AAASLHVCRT IARRAERYVV RLQQEGEINP IVLKYLNRLS DYFFAVARVV DATA SEQUENCE NSRLQVPDVE YE 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.290 176.300 -0.017 0.000 0.893 19 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 19 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 20 L N 1.954 123.165 121.223 -0.020 0.000 2.360 20 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 20 L C 0.671 177.533 176.870 -0.014 0.000 1.057 20 L CA -0.815 54.013 54.840 -0.020 0.000 0.803 20 L CB 1.273 43.316 42.059 -0.027 0.000 1.207 20 L HN 0.124 nan 8.230 nan 0.000 0.445 21 A N 1.352 124.165 122.820 -0.012 0.000 2.547 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.233 21 A C 1.261 178.840 177.584 -0.008 0.000 1.067 21 A CA -0.178 51.854 52.037 -0.009 0.000 0.763 21 A CB 0.231 19.226 19.000 -0.008 0.000 1.007 21 A HN 0.727 nan 8.150 nan 0.000 0.506 22 K N 0.690 121.087 120.400 -0.006 0.000 2.152 22 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 22 K C 0.796 177.393 176.600 -0.005 0.000 1.048 22 K CA 1.713 57.998 56.287 -0.004 0.000 0.933 22 K CB -0.510 31.988 32.500 -0.003 0.000 0.721 22 K HN 0.976 nan 8.250 nan 0.000 0.447 23 D N -0.370 120.026 120.400 -0.007 0.000 2.463 23 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 23 D C -0.295 175.999 176.300 -0.009 0.000 1.174 23 D CA -0.390 53.604 54.000 -0.010 0.000 0.829 23 D CB -0.482 40.311 40.800 -0.011 0.000 0.993 23 D HN 0.098 nan 8.370 nan 0.000 0.497 24 D N 0.873 121.268 120.400 -0.008 0.000 2.487 24 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 24 D C 0.753 177.050 176.300 -0.005 0.000 1.154 24 D CA 0.414 54.409 54.000 -0.008 0.000 0.876 24 D CB 1.333 42.126 40.800 -0.011 0.000 1.161 24 D HN -0.046 nan 8.370 nan 0.000 0.478 25 T N 4.641 119.192 114.554 -0.004 0.000 2.849 25 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 25 T C 1.880 176.585 174.700 0.009 0.000 1.066 25 T CA 1.077 63.177 62.100 -0.000 0.000 1.130 25 T CB 0.094 68.963 68.868 0.002 0.000 0.864 25 T HN 0.459 nan 8.240 nan 0.000 0.481 26 R N 0.193 120.698 120.500 0.008 0.000 2.115 26 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 26 R C 2.444 178.763 176.300 0.032 0.000 1.100 26 R CA 0.651 56.760 56.100 0.015 0.000 0.980 26 R CB -0.410 29.884 30.300 -0.010 0.000 0.875 26 R HN 0.246 nan 8.270 nan 0.000 0.445 27 V N 0.338 120.263 119.914 0.018 0.000 2.307 27 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 27 V C 2.266 178.405 176.094 0.075 0.000 1.045 27 V CA 1.488 63.815 62.300 0.045 0.000 1.024 27 V CB -0.245 31.589 31.823 0.017 0.000 0.651 27 V HN 0.096 nan 8.190 nan 0.000 0.449 28 V N 0.505 120.436 119.914 0.028 0.000 2.295 28 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 28 V C 2.745 178.845 176.094 0.010 0.000 1.049 28 V CA 2.068 64.367 62.300 -0.001 0.000 1.024 28 V CB -1.224 30.579 31.823 -0.035 0.000 0.648 28 V HN 0.553 nan 8.190 nan 0.000 0.447 29 A N -0.869 121.971 122.820 0.033 0.000 1.908 29 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 29 A C 2.178 179.807 177.584 0.075 0.000 1.181 29 A CA 2.151 54.215 52.037 0.046 0.000 0.627 29 A CB -0.851 18.182 19.000 0.054 0.000 0.818 29 A HN 0.629 nan 8.150 nan 0.000 0.445 30 Y N 0.871 121.146 120.300 -0.041 0.000 2.256 30 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 30 Y C 2.211 178.069 175.900 -0.070 0.000 1.155 30 Y CA 1.234 59.293 58.100 -0.068 0.000 1.203 30 Y CB -0.533 37.883 38.460 -0.073 0.000 0.980 30 Y HN 0.219 nan 8.280 nan 0.000 0.530 31 G N -2.117 106.648 108.800 -0.058 0.000 3.042 31 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 31 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 31 G C 1.444 176.309 174.900 -0.057 0.000 1.166 31 G CA 0.636 45.668 45.100 -0.113 0.000 0.767 31 G HN 0.368 nan 8.290 nan 0.000 0.546 32 T N 1.041 115.580 114.554 -0.026 0.000 2.720 32 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 32 T C 2.610 177.392 174.700 0.136 0.000 1.037 32 T CA 2.021 64.167 62.100 0.077 0.000 1.144 32 T CB -0.313 68.617 68.868 0.102 0.000 0.864 32 T HN 0.522 nan 8.240 nan 0.000 0.444 33 T N -0.742 113.844 114.554 0.055 0.000 3.086 33 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 33 T C 1.072 175.819 174.700 0.078 0.000 1.074 33 T CA -0.010 62.143 62.100 0.088 0.000 0.988 33 T CB -0.032 68.883 68.868 0.077 0.000 0.988 33 T HN 0.079 nan 8.240 nan 0.000 0.530 34 D N 2.235 122.657 120.400 0.036 0.000 2.117 34 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 34 D C 1.912 178.260 176.300 0.080 0.000 0.987 34 D CA 1.231 55.251 54.000 0.033 0.000 0.829 34 D CB -0.189 40.609 40.800 -0.003 0.000 0.961 34 D HN 0.670 nan 8.370 nan 0.000 0.460 35 E N 0.019 120.292 120.200 0.122 0.000 2.077 35 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 35 E C 2.109 178.859 176.600 0.250 0.000 0.989 35 E CA 0.449 56.954 56.400 0.175 0.000 0.800 35 E CB -0.086 29.758 29.700 0.240 0.000 0.746 35 E HN 0.094 nan 8.360 nan 0.000 0.452 36 L N 1.828 123.178 121.223 0.211 0.000 2.042 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 36 L C 2.003 178.977 176.870 0.174 0.000 1.076 36 L CA 1.879 56.836 54.840 0.195 0.000 0.749 36 L CB -0.889 41.254 42.059 0.140 0.000 0.893 36 L HN 0.164 nan 8.230 nan 0.000 0.432 37 N N -0.326 118.460 118.700 0.143 0.000 2.094 37 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 37 N C 2.048 177.601 175.510 0.071 0.000 1.023 37 N CA 1.770 54.894 53.050 0.124 0.000 0.857 37 N CB -0.249 38.312 38.487 0.123 0.000 1.013 37 N HN 0.715 nan 8.380 nan 0.000 0.426 38 S N -0.693 115.019 115.700 0.021 0.000 2.383 38 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 38 S C 2.087 176.574 174.600 -0.189 0.000 1.026 38 S CA 0.710 58.845 58.200 -0.109 0.000 0.981 38 S CB -0.860 62.219 63.200 -0.201 0.000 0.818 38 S HN 0.244 nan 8.310 nan 0.000 0.472 39 F N 1.906 121.834 119.950 -0.037 0.000 2.234 39 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 39 F C 2.574 178.302 175.800 -0.121 0.000 1.087 39 F CA 0.568 58.517 58.000 -0.085 0.000 1.340 39 F CB -0.711 38.220 39.000 -0.115 0.000 1.031 39 F HN 0.057 nan 8.300 nan 0.000 0.500 40 V N -0.064 119.880 119.914 0.051 0.000 2.287 40 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 40 V C 2.721 178.799 176.094 -0.028 0.000 1.053 40 V CA 2.034 64.335 62.300 0.002 0.000 1.027 40 V CB -1.547 30.331 31.823 0.092 0.000 0.646 40 V HN 0.461 nan 8.190 nan 0.000 0.447 41 G N -0.492 108.297 108.800 -0.019 0.000 2.476 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 41 G C 1.854 176.722 174.900 -0.053 0.000 1.164 41 G CA 1.344 46.425 45.100 -0.032 0.000 0.768 41 G HN 0.516 nan 8.290 nan 0.000 0.560 42 S N 0.986 116.648 115.700 -0.064 0.000 2.368 42 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 42 S C 2.794 177.367 174.600 -0.045 0.000 1.030 42 S CA 1.254 59.423 58.200 -0.052 0.000 0.999 42 S CB -0.416 62.754 63.200 -0.049 0.000 0.844 42 S HN 0.621 nan 8.310 nan 0.000 0.459 43 A N 1.376 124.164 122.820 -0.052 0.000 1.933 43 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 43 A C 2.047 179.562 177.584 -0.116 0.000 1.175 43 A CA 1.193 53.178 52.037 -0.086 0.000 0.628 43 A CB -0.721 18.214 19.000 -0.108 0.000 0.814 43 A HN 0.493 nan 8.150 nan 0.000 0.444 44 I N 0.378 120.867 120.570 -0.134 0.000 2.264 44 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 44 I C 2.749 178.804 176.117 -0.103 0.000 1.111 44 I CA 1.824 63.012 61.300 -0.188 0.000 1.382 44 I CB -0.453 37.332 38.000 -0.359 0.000 1.060 44 I HN 0.560 nan 8.210 nan 0.000 0.418 45 T N -1.935 112.583 114.554 -0.060 0.000 3.051 45 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 45 T C 1.621 176.312 174.700 -0.015 0.000 1.127 45 T CA 0.697 62.788 62.100 -0.015 0.000 1.107 45 T CB -0.110 68.756 68.868 -0.004 0.000 0.898 45 T HN 0.283 nan 8.240 nan 0.000 0.517 46 Q N 0.365 120.137 119.800 -0.046 0.000 2.425 46 Q HA 0.343 4.683 4.340 -0.000 0.000 0.204 46 Q C 0.351 176.322 176.000 -0.048 0.000 0.933 46 Q CA 0.261 56.035 55.803 -0.048 0.000 0.939 46 Q CB 0.151 28.842 28.738 -0.078 0.000 1.044 46 Q HN 0.574 nan 8.270 nan 0.000 0.513 47 L N 1.565 122.758 121.223 -0.050 0.000 2.287 47 L HA 0.310 4.650 4.340 -0.000 0.000 0.287 47 L C 0.225 177.202 176.870 0.178 0.000 1.022 47 L CA -0.663 54.174 54.840 -0.006 0.000 0.814 47 L CB 1.528 43.490 42.059 -0.161 0.000 1.217 47 L HN -0.079 nan 8.230 nan 0.000 0.420 48 D N 2.900 123.491 120.400 0.318 0.000 2.390 48 D HA -0.069 4.571 4.640 -0.000 0.000 0.249 48 D C 0.892 177.320 176.300 0.214 0.000 1.144 48 D CA 0.126 54.255 54.000 0.214 0.000 0.880 48 D CB 1.468 42.362 40.800 0.157 0.000 1.182 48 D HN 0.716 nan 8.370 nan 0.000 0.451 49 E N 3.251 123.538 120.200 0.145 0.000 2.160 49 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 49 E C 0.956 177.602 176.600 0.077 0.000 0.991 49 E CA 0.999 57.476 56.400 0.130 0.000 0.810 49 E CB 0.206 29.971 29.700 0.110 0.000 0.742 49 E HN 0.418 nan 8.360 nan 0.000 0.466 50 N N -0.609 118.114 118.700 0.037 0.000 2.459 50 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 50 N C 0.981 176.440 175.510 -0.087 0.000 1.046 50 N CA 1.244 54.287 53.050 -0.011 0.000 0.904 50 N CB 0.225 38.704 38.487 -0.013 0.000 0.964 50 N HN 0.158 nan 8.380 nan 0.000 0.444 51 T N -1.373 113.078 114.554 -0.172 0.000 3.000 51 T HA 0.219 4.569 4.350 -0.000 0.000 0.248 51 T C 0.294 174.593 174.700 -0.669 0.000 1.034 51 T CA 0.154 61.956 62.100 -0.495 0.000 1.060 51 T CB 0.284 68.695 68.868 -0.761 0.000 0.983 51 T HN 0.044 nan 8.240 nan 0.000 0.482 52 F N 0.801 120.766 119.950 0.025 0.000 2.835 52 F HA 0.616 5.143 4.527 -0.000 0.000 0.342 52 F C 1.560 177.394 175.800 0.057 0.000 1.202 52 F CA -1.150 56.865 58.000 0.026 0.000 1.240 52 F CB -0.241 38.759 39.000 -0.000 0.000 1.005 52 F HN 0.065 nan 8.300 nan 0.000 0.507 53 A N 0.353 123.279 122.820 0.178 0.000 1.940 53 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 53 A C 2.118 179.820 177.584 0.197 0.000 1.176 53 A CA 2.373 54.512 52.037 0.170 0.000 0.631 53 A CB -0.536 18.534 19.000 0.116 0.000 0.814 53 A HN 0.449 nan 8.150 nan 0.000 0.446 54 D N 0.565 121.087 120.400 0.204 0.000 2.078 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 54 D C 1.709 178.183 176.300 0.289 0.000 0.990 54 D CA 1.647 55.795 54.000 0.246 0.000 0.827 54 D CB -0.871 40.088 40.800 0.266 0.000 0.975 54 D HN 0.488 nan 8.370 nan 0.000 0.451 55 I N 0.201 120.937 120.570 0.276 0.000 2.226 55 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 55 I C 2.814 179.033 176.117 0.170 0.000 1.100 55 I CA 0.952 62.382 61.300 0.216 0.000 1.374 55 I CB -0.204 37.826 38.000 0.050 0.000 1.057 55 I HN -0.104 nan 8.210 nan 0.000 0.413 56 R N 0.634 121.221 120.500 0.146 0.000 2.083 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 56 R C 2.439 178.829 176.300 0.150 0.000 1.137 56 R CA 1.652 57.788 56.100 0.060 0.000 0.951 56 R CB -0.882 29.497 30.300 0.131 0.000 0.851 56 R HN 0.468 nan 8.270 nan 0.000 0.434 57 G N 0.857 109.819 108.800 0.269 0.000 2.442 57 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 57 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 57 G C 1.088 176.145 174.900 0.261 0.000 1.141 57 G CA 0.792 46.079 45.100 0.312 0.000 0.763 57 G HN 0.370 nan 8.290 nan 0.000 0.554 58 E N -0.094 120.261 120.200 0.258 0.000 2.107 58 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 58 E C 2.554 179.254 176.600 0.166 0.000 0.982 58 E CA 0.299 56.854 56.400 0.257 0.000 0.809 58 E CB -0.130 29.823 29.700 0.420 0.000 0.756 58 E HN 0.390 nan 8.360 nan 0.000 0.459 59 L N -0.100 121.205 121.223 0.137 0.000 2.056 59 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 59 L C 2.162 179.059 176.870 0.046 0.000 1.078 59 L CA 0.875 55.755 54.840 0.067 0.000 0.749 59 L CB -0.340 41.703 42.059 -0.027 0.000 0.901 59 L HN 0.103 nan 8.230 nan 0.000 0.433 60 F N 0.504 120.517 119.950 0.107 0.000 2.134 60 F HA -0.238 4.289 4.527 0.000 0.000 0.299 60 F C 2.638 178.482 175.800 0.074 0.000 1.097 60 F CA 1.479 59.527 58.000 0.080 0.000 1.264 60 F CB -0.558 38.474 39.000 0.055 0.000 1.001 60 F HN -0.002 nan 8.300 nan 0.000 0.479 61 K N 0.824 121.358 120.400 0.222 0.000 2.032 61 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 61 K C 2.110 178.790 176.600 0.133 0.000 1.048 61 K CA 1.690 58.031 56.287 0.089 0.000 0.927 61 K CB -0.432 32.055 32.500 -0.022 0.000 0.712 61 K HN 0.234 nan 8.250 nan 0.000 0.441 62 I N 1.250 121.905 120.570 0.141 0.000 2.286 62 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 62 I C 2.521 178.783 176.117 0.242 0.000 1.115 62 I CA 1.327 62.743 61.300 0.194 0.000 1.392 62 I CB -0.202 37.860 38.000 0.103 0.000 1.065 62 I HN 0.328 nan 8.210 nan 0.000 0.418 63 Q N -0.479 119.457 119.800 0.227 0.000 2.084 63 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 63 Q C 2.115 178.259 176.000 0.239 0.000 0.978 63 Q CA 1.950 57.889 55.803 0.226 0.000 0.844 63 Q CB -0.351 28.517 28.738 0.217 0.000 0.898 63 Q HN 0.625 nan 8.270 nan 0.000 0.426 64 H N 0.795 119.939 119.070 0.123 0.000 2.353 64 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 64 H C 1.697 177.092 175.328 0.112 0.000 1.090 64 H CA 1.768 57.866 56.048 0.083 0.000 1.327 64 H CB 0.290 30.070 29.762 0.030 0.000 1.383 64 H HN 0.227 nan 8.280 nan 0.000 0.508 65 E N 0.211 120.563 120.200 0.254 0.000 2.110 65 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 65 E C 2.308 178.940 176.600 0.053 0.000 0.988 65 E CA 1.153 57.599 56.400 0.077 0.000 0.804 65 E CB 0.006 29.661 29.700 -0.075 0.000 0.745 65 E HN 0.498 nan 8.360 nan 0.000 0.458 66 L N -0.011 121.321 121.223 0.182 0.000 2.083 66 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 66 L C 2.346 179.274 176.870 0.096 0.000 1.083 66 L CA 0.843 55.790 54.840 0.179 0.000 0.752 66 L CB -0.316 41.874 42.059 0.218 0.000 0.899 66 L HN 0.147 nan 8.230 nan 0.000 0.433 67 F N 1.277 121.204 119.950 -0.038 0.000 2.095 67 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 67 F C 2.198 177.932 175.800 -0.110 0.000 1.104 67 F CA 1.849 59.786 58.000 -0.104 0.000 1.232 67 F CB -0.116 38.806 39.000 -0.130 0.000 0.987 67 F HN 0.118 nan 8.300 nan 0.000 0.475 68 D N -0.259 120.184 120.400 0.071 0.000 2.117 68 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 68 D C 2.516 178.781 176.300 -0.058 0.000 0.987 68 D CA 1.554 55.554 54.000 0.000 0.000 0.829 68 D CB -0.916 39.887 40.800 0.004 0.000 0.961 68 D HN 0.332 nan 8.370 nan 0.000 0.460 69 C N 0.663 119.922 119.300 -0.067 0.000 2.413 69 C HA -0.082 4.378 4.460 -0.000 0.000 0.276 69 C C 2.795 177.743 174.990 -0.070 0.000 1.248 69 C CA 1.061 60.042 59.018 -0.062 0.000 1.742 69 C CB -1.262 26.474 27.740 -0.007 0.000 2.017 69 C HN 0.469 nan 8.230 nan 0.000 0.481 70 G N 0.385 109.093 108.800 -0.154 0.000 2.446 70 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 70 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 70 G C 1.811 176.679 174.900 -0.055 0.000 1.168 70 G CA 1.265 46.224 45.100 -0.236 0.000 0.771 70 G HN 0.585 nan 8.290 nan 0.000 0.551 71 G N 0.793 109.570 108.800 -0.039 0.000 2.446 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 71 G C 1.487 176.466 174.900 0.131 0.000 1.168 71 G CA 1.441 46.627 45.100 0.143 0.000 0.771 71 G HN 0.358 nan 8.290 nan 0.000 0.551 72 D N 0.378 120.836 120.400 0.098 0.000 2.117 72 D HA -0.051 4.588 4.640 -0.000 0.000 0.197 72 D C 2.659 179.037 176.300 0.131 0.000 0.987 72 D CA 0.420 54.513 54.000 0.155 0.000 0.829 72 D CB -0.344 40.462 40.800 0.009 0.000 0.961 72 D HN 0.303 nan 8.370 nan 0.000 0.460 73 L N 0.526 121.789 121.223 0.065 0.000 2.083 73 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 73 L C 1.510 178.437 176.870 0.095 0.000 1.083 73 L CA 0.505 55.384 54.840 0.064 0.000 0.752 73 L CB -0.566 41.519 42.059 0.043 0.000 0.899 73 L HN -0.043 nan 8.230 nan 0.000 0.433 77 K N 1.485 121.904 120.400 0.032 0.000 2.358 77 K HA 0.369 4.689 4.320 -0.000 0.000 0.197 77 K C 0.360 176.964 176.600 0.007 0.000 1.025 77 K CA 0.002 56.299 56.287 0.017 0.000 1.104 77 K CB 1.723 34.228 32.500 0.008 0.000 0.855 77 K HN 0.130 nan 8.250 nan 0.000 0.531 78 V N 2.734 122.651 119.914 0.005 0.000 2.529 78 V HA -0.018 4.102 4.120 -0.000 0.000 0.292 78 V C 1.179 177.263 176.094 -0.017 0.000 1.028 78 V CA 0.499 62.790 62.300 -0.015 0.000 1.074 78 V CB 0.854 32.657 31.823 -0.033 0.000 0.958 78 V HN 0.234 nan 8.190 nan 0.000 0.481 79 K N 2.256 122.644 120.400 -0.019 0.000 2.314 79 K HA 0.073 4.392 4.320 -0.000 0.000 0.198 79 K C 0.544 177.128 176.600 -0.027 0.000 1.045 79 K CA 0.187 56.464 56.287 -0.017 0.000 0.988 79 K CB 0.254 32.746 32.500 -0.013 0.000 0.783 79 K HN 0.651 nan 8.250 nan 0.000 0.484 80 E N 1.326 121.504 120.200 -0.037 0.000 2.405 80 E HA 0.030 4.380 4.350 -0.000 0.000 0.253 80 E C -0.462 176.096 176.600 -0.070 0.000 1.257 80 E CA -0.217 56.155 56.400 -0.046 0.000 0.960 80 E CB 0.316 29.988 29.700 -0.047 0.000 1.077 80 E HN -0.023 nan 8.360 nan 0.000 0.512 81 D N 0.683 121.038 120.400 -0.075 0.000 2.472 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.237 81 D C -0.347 175.850 176.300 -0.171 0.000 1.141 81 D CA 0.461 54.395 54.000 -0.109 0.000 0.875 81 D CB 0.430 41.181 40.800 -0.082 0.000 1.192 81 D HN 0.139 nan 8.370 nan 0.000 0.450 82 R N 2.377 122.694 120.500 -0.305 0.000 2.255 82 R HA 0.319 4.659 4.340 -0.000 0.000 0.326 82 R C -1.920 174.116 176.300 -0.441 0.000 0.986 82 R CA -1.324 54.491 56.100 -0.474 0.000 0.847 82 R CB 1.085 30.814 30.300 -0.951 0.000 1.111 82 R HN 0.218 nan 8.270 nan 0.000 0.452 83 P HA 0.048 nan 4.420 nan 0.000 0.225 83 P C -0.960 176.325 177.300 -0.025 0.000 1.813 83 P CA -0.292 62.742 63.100 -0.110 0.000 1.013 83 P CB 0.037 31.705 31.700 -0.053 0.000 1.961 84 Y N 1.182 121.485 120.300 0.005 0.000 2.702 84 Y HA -0.022 4.528 4.550 -0.000 0.000 0.336 84 Y C 1.957 177.859 175.900 0.003 0.000 1.235 84 Y CA 0.227 58.329 58.100 0.003 0.000 1.492 84 Y CB 0.463 38.924 38.460 0.001 0.000 1.308 84 Y HN 0.190 nan 8.280 nan 0.000 0.589 85 K N 1.960 122.466 120.400 0.176 0.000 2.284 85 K HA 0.265 4.584 4.320 -0.000 0.000 0.198 85 K C 0.460 177.082 176.600 0.037 0.000 1.048 85 K CA 0.539 56.881 56.287 0.091 0.000 0.987 85 K CB 0.284 32.830 32.500 0.077 0.000 0.800 85 K HN 0.615 nan 8.250 nan 0.000 0.486 86 A N 2.473 125.288 122.820 -0.008 0.000 2.347 86 A HA 0.225 4.545 4.320 -0.000 0.000 0.287 86 A C -0.548 176.994 177.584 -0.070 0.000 1.199 86 A CA 0.036 52.013 52.037 -0.100 0.000 0.851 86 A CB 0.125 19.020 19.000 -0.175 0.000 1.118 86 A HN 0.083 nan 8.150 nan 0.000 0.525 87 K N 1.419 121.782 120.400 -0.062 0.000 2.340 87 K HA 0.284 4.604 4.320 -0.000 0.000 0.244 87 K C 0.632 177.223 176.600 -0.016 0.000 0.973 87 K CA -0.867 55.409 56.287 -0.018 0.000 0.828 87 K CB 1.645 34.148 32.500 0.005 0.000 1.226 87 K HN 0.635 nan 8.250 nan 0.000 0.437 88 Q N 1.632 121.438 119.800 0.010 0.000 2.173 88 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 88 Q C 1.493 177.520 176.000 0.044 0.000 0.989 88 Q CA 2.098 57.918 55.803 0.028 0.000 0.872 88 Q CB -0.042 28.715 28.738 0.031 0.000 0.909 88 Q HN 0.679 nan 8.270 nan 0.000 0.420 89 E N -0.352 119.871 120.200 0.038 0.000 2.147 89 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 89 E C 1.889 178.546 176.600 0.094 0.000 1.005 89 E CA 1.748 58.183 56.400 0.058 0.000 0.810 89 E CB -0.439 29.280 29.700 0.033 0.000 0.736 89 E HN 0.754 nan 8.360 nan 0.000 0.460 90 I N -2.346 118.255 120.570 0.051 0.000 2.394 90 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 90 I C 1.993 178.260 176.117 0.249 0.000 1.136 90 I CA 0.694 62.049 61.300 0.092 0.000 1.425 90 I CB -0.222 37.716 38.000 -0.102 0.000 1.079 90 I HN -0.060 nan 8.210 nan 0.000 0.425 91 V N 2.230 122.266 119.914 0.203 0.000 2.307 91 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 91 V C 2.288 178.468 176.094 0.142 0.000 1.045 91 V CA 2.217 64.642 62.300 0.208 0.000 1.024 91 V CB -0.921 30.988 31.823 0.145 0.000 0.651 91 V HN 0.399 nan 8.190 nan 0.000 0.449 92 D N -0.195 120.277 120.400 0.121 0.000 2.133 92 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 92 D C 1.891 178.252 176.300 0.103 0.000 0.997 92 D CA 1.476 55.531 54.000 0.092 0.000 0.840 92 D CB -0.393 40.457 40.800 0.083 0.000 0.947 92 D HN 0.446 nan 8.370 nan 0.000 0.452 93 F N 1.277 121.245 119.950 0.030 0.000 2.095 93 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 93 F C 2.233 178.047 175.800 0.025 0.000 1.104 93 F CA 1.155 59.169 58.000 0.023 0.000 1.232 93 F CB -0.279 38.734 39.000 0.022 0.000 0.987 93 F HN -0.111 nan 8.300 nan 0.000 0.475 94 L N -0.078 121.216 121.223 0.119 0.000 2.042 94 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 94 L C 2.369 179.237 176.870 -0.004 0.000 1.076 94 L CA 1.765 56.614 54.840 0.015 0.000 0.749 94 L CB -0.851 41.195 42.059 -0.022 0.000 0.893 94 L HN 0.208 nan 8.230 nan 0.000 0.432 95 E N -0.247 119.947 120.200 -0.010 0.000 2.077 95 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 95 E C 2.247 178.804 176.600 -0.071 0.000 0.989 95 E CA 1.122 57.510 56.400 -0.020 0.000 0.800 95 E CB -0.075 29.622 29.700 -0.005 0.000 0.746 95 E HN 0.578 nan 8.360 nan 0.000 0.452 96 Q N 0.100 119.818 119.800 -0.136 0.000 2.079 96 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 96 Q C 2.218 178.054 176.000 -0.275 0.000 0.974 96 Q CA 0.722 56.409 55.803 -0.193 0.000 0.840 96 Q CB 0.078 28.690 28.738 -0.211 0.000 0.898 96 Q HN 0.067 nan 8.270 nan 0.000 0.430 97 R N 0.617 120.904 120.500 -0.356 0.000 2.092 97 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 97 R C 2.173 178.304 176.300 -0.281 0.000 1.119 97 R CA 0.972 56.829 56.100 -0.404 0.000 0.970 97 R CB -0.756 29.405 30.300 -0.232 0.000 0.864 97 R HN 0.338 nan 8.270 nan 0.000 0.440 98 I N 1.386 121.943 120.570 -0.022 0.000 2.151 98 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 98 I C 1.765 177.864 176.117 -0.030 0.000 1.080 98 I CA 1.577 62.900 61.300 0.039 0.000 1.339 98 I CB -0.374 37.664 38.000 0.063 0.000 1.039 98 I HN 0.060 nan 8.210 nan 0.000 0.409 99 D N 0.915 121.268 120.400 -0.078 0.000 2.104 99 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 99 D C 2.260 178.495 176.300 -0.108 0.000 0.994 99 D CA 1.688 55.643 54.000 -0.075 0.000 0.830 99 D CB -0.285 40.467 40.800 -0.080 0.000 0.959 99 D HN 0.385 nan 8.370 nan 0.000 0.452 100 A N 0.208 122.893 122.820 -0.224 0.000 1.908 100 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 100 A C 2.022 179.483 177.584 -0.206 0.000 1.181 100 A CA 1.306 53.172 52.037 -0.286 0.000 0.627 100 A CB -0.980 17.714 19.000 -0.509 0.000 0.818 100 A HN 0.233 nan 8.150 nan 0.000 0.445 101 Y N -0.395 119.876 120.300 -0.048 0.000 2.337 101 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 101 Y C 2.178 178.054 175.900 -0.041 0.000 1.123 101 Y CA 0.215 58.281 58.100 -0.057 0.000 1.201 101 Y CB -0.651 37.741 38.460 -0.114 0.000 1.011 101 Y HN 0.216 nan 8.280 nan 0.000 0.545 102 I N -0.432 120.196 120.570 0.098 0.000 2.208 102 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 102 I C 2.391 178.534 176.117 0.042 0.000 1.097 102 I CA 1.473 62.812 61.300 0.066 0.000 1.363 102 I CB -0.440 37.591 38.000 0.052 0.000 1.051 102 I HN -0.032 nan 8.210 nan 0.000 0.413 103 K N 0.035 120.447 120.400 0.019 0.000 2.057 103 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 103 K C 1.941 178.555 176.600 0.024 0.000 1.049 103 K CA 1.633 57.925 56.287 0.009 0.000 0.931 103 K CB -0.542 31.949 32.500 -0.015 0.000 0.714 103 K HN 0.564 nan 8.250 nan 0.000 0.440 104 E N -0.024 120.205 120.200 0.048 0.000 2.072 104 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 104 E C 0.748 177.377 176.600 0.047 0.000 0.985 104 E CA 0.749 57.185 56.400 0.060 0.000 0.801 104 E CB -0.075 29.697 29.700 0.119 0.000 0.750 104 E HN 0.445 nan 8.360 nan 0.000 0.452 105 A N 1.779 124.629 122.820 0.049 0.000 2.366 105 A HA 0.312 4.631 4.320 -0.000 0.000 0.249 105 A C -2.247 175.348 177.584 0.019 0.000 1.084 105 A CA -1.250 50.801 52.037 0.025 0.000 0.794 105 A CB -0.131 18.875 19.000 0.009 0.000 1.034 105 A HN 0.137 nan 8.150 nan 0.000 0.491 106 P HA 0.175 nan 4.420 nan 0.000 0.271 106 P C -0.300 177.008 177.300 0.014 0.000 1.233 106 P CA -0.244 62.862 63.100 0.010 0.000 0.789 106 P CB 0.300 32.003 31.700 0.006 0.000 0.951 107 E N 0.586 120.792 120.200 0.011 0.000 2.415 107 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 107 E C -0.761 175.848 176.600 0.015 0.000 0.995 107 E CA -0.163 56.244 56.400 0.012 0.000 0.915 107 E CB -0.119 29.584 29.700 0.004 0.000 0.951 107 E HN 0.219 nan 8.360 nan 0.000 0.449 108 L N 4.772 126.010 121.223 0.025 0.000 2.283 108 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 108 L C 0.536 177.400 176.870 -0.009 0.000 1.073 108 L CA 0.608 55.468 54.840 0.034 0.000 0.822 108 L CB 0.763 42.876 42.059 0.089 0.000 1.186 108 L HN 0.669 nan 8.230 nan 0.000 0.436 109 E N 2.988 123.173 120.200 -0.025 0.000 2.453 109 E HA 0.307 4.657 4.350 -0.000 0.000 0.211 109 E C 0.664 177.198 176.600 -0.111 0.000 0.897 109 E CA -0.201 56.162 56.400 -0.062 0.000 1.063 109 E CB 0.048 29.726 29.700 -0.037 0.000 1.080 109 E HN 0.714 nan 8.360 nan 0.000 0.512 110 R N -0.720 119.733 120.500 -0.077 0.000 2.828 110 R HA 0.634 4.974 4.340 -0.000 0.000 0.264 110 R C -0.773 175.470 176.300 -0.095 0.000 1.022 110 R CA -1.013 55.035 56.100 -0.087 0.000 1.021 110 R CB 1.009 31.336 30.300 0.045 0.000 1.163 110 R HN 0.155 nan 8.270 nan 0.000 0.494 111 F N 1.328 121.329 119.950 0.084 0.000 2.506 111 F HA 0.122 4.648 4.527 -0.000 0.000 0.351 111 F C 0.740 176.616 175.800 0.127 0.000 1.136 111 F CA 0.058 58.101 58.000 0.072 0.000 1.298 111 F CB 0.366 39.340 39.000 -0.043 0.000 1.145 111 F HN 0.061 nan 8.300 nan 0.000 0.593 112 I N 4.156 124.940 120.570 0.356 0.000 2.359 112 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 112 I C -0.092 176.126 176.117 0.168 0.000 0.987 112 I CA -0.689 60.754 61.300 0.238 0.000 1.225 112 I CB 1.166 39.335 38.000 0.282 0.000 1.366 112 I HN 0.380 nan 8.210 nan 0.000 0.466 113 L N 7.673 128.939 121.223 0.071 0.000 2.334 113 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 113 L C -1.998 174.741 176.870 -0.218 0.000 1.075 113 L CA -1.715 53.114 54.840 -0.019 0.000 0.804 113 L CB 1.019 43.087 42.059 0.016 0.000 1.174 113 L HN 0.339 nan 8.230 nan 0.000 0.438 114 P HA 0.288 nan 4.420 nan 0.000 0.271 114 P C 0.046 177.114 177.300 -0.385 0.000 1.216 114 P CA 0.313 62.967 63.100 -0.742 0.000 0.771 114 P CB 1.407 32.870 31.700 -0.395 0.000 0.864 115 G N 0.773 109.384 108.800 -0.316 0.000 2.250 115 G HA2 0.408 4.368 3.960 -0.000 0.000 0.252 115 G HA3 0.408 4.368 3.960 -0.000 0.000 0.252 115 G C -0.135 174.745 174.900 -0.034 0.000 1.325 115 G CA 0.410 45.463 45.100 -0.080 0.000 1.091 115 G HN 0.918 nan 8.290 nan 0.000 0.476 116 G N -1.117 107.668 108.800 -0.026 0.000 2.680 116 G HA2 0.369 4.329 3.960 -0.000 0.000 0.222 116 G HA3 0.369 4.329 3.960 -0.000 0.000 0.222 116 G C 0.929 175.824 174.900 -0.007 0.000 1.460 116 G CA 1.225 46.316 45.100 -0.014 0.000 1.275 116 G HN 2.625 nan 8.290 nan 0.000 0.506 117 S N 0.848 116.546 115.700 -0.004 0.000 2.593 117 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 117 S C 1.119 175.712 174.600 -0.012 0.000 1.334 117 S CA 0.993 59.191 58.200 -0.004 0.000 1.015 117 S CB 1.949 65.149 63.200 -0.000 0.000 0.912 117 S HN 0.915 nan 8.310 nan 0.000 0.541 118 E N 1.424 121.618 120.200 -0.011 0.000 2.085 118 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 118 E C 2.127 178.706 176.600 -0.036 0.000 0.994 118 E CA 1.249 57.640 56.400 -0.016 0.000 0.801 118 E CB -0.568 29.127 29.700 -0.010 0.000 0.743 118 E HN 0.843 nan 8.360 nan 0.000 0.453 119 A N 1.222 124.006 122.820 -0.060 0.000 1.877 119 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 119 A C 2.428 179.932 177.584 -0.133 0.000 1.186 119 A CA 1.975 53.938 52.037 -0.123 0.000 0.620 119 A CB -0.916 17.966 19.000 -0.197 0.000 0.822 119 A HN 0.422 nan 8.150 nan 0.000 0.443 120 A N -0.282 122.476 122.820 -0.104 0.000 1.933 120 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 120 A C 2.483 180.081 177.584 0.023 0.000 1.175 120 A CA 2.070 54.062 52.037 -0.076 0.000 0.628 120 A CB -0.969 18.016 19.000 -0.026 0.000 0.814 120 A HN 1.082 nan 8.150 nan 0.000 0.444 121 A N 0.418 123.256 122.820 0.029 0.000 1.902 121 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 121 A C 2.509 180.101 177.584 0.013 0.000 1.181 121 A CA 2.368 54.434 52.037 0.048 0.000 0.623 121 A CB -0.987 18.017 19.000 0.006 0.000 0.818 121 A HN 1.048 nan 8.150 nan 0.000 0.443 122 S N -0.376 115.303 115.700 -0.034 0.000 2.423 122 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 122 S C 1.759 176.285 174.600 -0.123 0.000 1.014 122 S CA 1.347 59.514 58.200 -0.054 0.000 0.965 122 S CB -0.526 62.646 63.200 -0.047 0.000 0.785 122 S HN 0.430 nan 8.310 nan 0.000 0.495 123 L N 0.308 121.438 121.223 -0.155 0.000 2.209 123 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 123 L C 2.888 179.596 176.870 -0.270 0.000 1.094 123 L CA 0.883 55.576 54.840 -0.244 0.000 0.790 123 L CB -0.564 41.364 42.059 -0.218 0.000 0.932 123 L HN 0.350 nan 8.230 nan 0.000 0.447 124 H N -0.625 118.373 119.070 -0.119 0.000 2.387 124 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 124 H C 2.394 177.644 175.328 -0.130 0.000 1.090 124 H CA 1.585 57.588 56.048 -0.075 0.000 1.332 124 H CB 0.103 29.834 29.762 -0.051 0.000 1.386 124 H HN 0.120 nan 8.280 nan 0.000 0.516 125 V N 0.332 120.201 119.914 -0.074 0.000 2.287 125 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 125 V C 2.844 178.737 176.094 -0.335 0.000 1.053 125 V CA 1.645 63.816 62.300 -0.216 0.000 1.027 125 V CB -0.712 30.965 31.823 -0.244 0.000 0.646 125 V HN 0.509 nan 8.190 nan 0.000 0.447 126 C N -0.458 118.588 119.300 -0.423 0.000 2.401 126 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 126 C C 2.906 177.587 174.990 -0.517 0.000 1.233 126 C CA 1.574 60.164 59.018 -0.713 0.000 1.753 126 C CB -1.256 25.585 27.740 -1.497 0.000 2.029 126 C HN 0.584 nan 8.230 nan 0.000 0.478 127 R N 1.136 121.476 120.500 -0.266 0.000 2.083 127 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 127 R C 2.243 178.560 176.300 0.029 0.000 1.137 127 R CA 2.567 58.726 56.100 0.099 0.000 0.951 127 R CB -0.628 29.770 30.300 0.164 0.000 0.851 127 R HN 0.715 nan 8.270 nan 0.000 0.434 128 T N -1.342 113.184 114.554 -0.048 0.000 2.857 128 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 128 T C 2.027 176.650 174.700 -0.127 0.000 1.048 128 T CA 1.207 63.264 62.100 -0.073 0.000 1.139 128 T CB -0.274 68.541 68.868 -0.088 0.000 0.874 128 T HN 0.262 nan 8.240 nan 0.000 0.455 129 I N 1.632 122.090 120.570 -0.187 0.000 2.546 129 I HA 0.031 4.200 4.170 -0.000 0.000 0.255 129 I C 3.142 179.187 176.117 -0.119 0.000 1.163 129 I CA 0.790 61.971 61.300 -0.198 0.000 1.457 129 I CB -0.522 37.299 38.000 -0.297 0.000 1.092 129 I HN 0.328 nan 8.210 nan 0.000 0.434 130 A N 1.256 124.052 122.820 -0.040 0.000 1.902 130 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 130 A C 2.387 179.955 177.584 -0.027 0.000 1.181 130 A CA 1.420 53.483 52.037 0.044 0.000 0.623 130 A CB -0.495 18.640 19.000 0.226 0.000 0.818 130 A HN 0.311 nan 8.150 nan 0.000 0.443 131 R N -1.021 119.452 120.500 -0.044 0.000 2.096 131 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 131 R C 2.476 178.686 176.300 -0.150 0.000 1.127 131 R CA 1.513 57.570 56.100 -0.072 0.000 0.968 131 R CB -0.293 29.974 30.300 -0.055 0.000 0.861 131 R HN 0.594 nan 8.270 nan 0.000 0.440 132 R N 0.842 121.206 120.500 -0.226 0.000 2.081 132 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 132 R C 2.173 178.051 176.300 -0.704 0.000 1.131 132 R CA 1.623 57.465 56.100 -0.430 0.000 0.960 132 R CB -0.268 29.772 30.300 -0.433 0.000 0.856 132 R HN 0.234 nan 8.270 nan 0.000 0.436 133 A N 0.763 123.303 122.820 -0.467 0.000 1.902 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 133 A C 2.065 179.589 177.584 -0.101 0.000 1.181 133 A CA 1.676 53.544 52.037 -0.281 0.000 0.623 133 A CB -0.679 18.300 19.000 -0.034 0.000 0.818 133 A HN 0.619 nan 8.150 nan 0.000 0.443 134 E N -0.165 119.987 120.200 -0.081 0.000 2.085 134 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 134 E C 2.253 178.845 176.600 -0.013 0.000 0.994 134 E CA 1.331 57.717 56.400 -0.024 0.000 0.801 134 E CB -0.125 29.559 29.700 -0.027 0.000 0.743 134 E HN 0.616 nan 8.360 nan 0.000 0.453 135 R N -0.676 119.786 120.500 -0.063 0.000 2.096 135 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 135 R C 2.371 178.736 176.300 0.107 0.000 1.127 135 R CA 1.422 57.517 56.100 -0.008 0.000 0.968 135 R CB -0.420 29.855 30.300 -0.043 0.000 0.861 135 R HN 0.301 nan 8.270 nan 0.000 0.440 136 Y N 0.565 120.872 120.300 0.012 0.000 2.165 136 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 136 Y C 2.447 178.355 175.900 0.013 0.000 1.155 136 Y CA 0.447 58.555 58.100 0.013 0.000 1.164 136 Y CB -0.893 37.577 38.460 0.016 0.000 0.978 136 Y HN -0.179 nan 8.280 nan 0.000 0.513 137 V N -1.158 118.866 119.914 0.183 0.000 2.379 137 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 137 V C 2.398 178.535 176.094 0.072 0.000 1.044 137 V CA 1.263 63.627 62.300 0.106 0.000 1.036 137 V CB -0.928 30.943 31.823 0.080 0.000 0.664 137 V HN 0.189 nan 8.190 nan 0.000 0.453 138 V N 0.139 120.092 119.914 0.064 0.000 2.332 138 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 138 V C 2.583 178.708 176.094 0.051 0.000 1.055 138 V CA 2.079 64.407 62.300 0.046 0.000 1.038 138 V CB -0.820 31.024 31.823 0.034 0.000 0.651 138 V HN 0.480 nan 8.190 nan 0.000 0.450 139 R N -0.434 120.108 120.500 0.069 0.000 2.152 139 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 139 R C 2.211 178.537 176.300 0.044 0.000 1.117 139 R CA 1.119 57.254 56.100 0.057 0.000 0.981 139 R CB -0.391 29.950 30.300 0.069 0.000 0.870 139 R HN 0.437 nan 8.270 nan 0.000 0.451 140 L N 0.772 122.025 121.223 0.050 0.000 2.275 140 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 140 L C 2.163 179.053 176.870 0.033 0.000 1.119 140 L CA 1.045 55.907 54.840 0.037 0.000 0.790 140 L CB -0.275 41.810 42.059 0.042 0.000 0.919 140 L HN 0.228 nan 8.230 nan 0.000 0.443 141 Q N -0.433 119.387 119.800 0.034 0.000 2.364 141 Q HA -0.208 4.132 4.340 -0.000 0.000 0.209 141 Q C 1.903 177.918 176.000 0.025 0.000 0.977 141 Q CA 0.880 56.700 55.803 0.029 0.000 0.885 141 Q CB 0.023 28.777 28.738 0.027 0.000 0.941 141 Q HN 0.521 nan 8.270 nan 0.000 0.464 142 Q N 0.022 119.836 119.800 0.024 0.000 2.378 142 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 142 Q C 1.033 177.043 176.000 0.017 0.000 0.954 142 Q CA 0.812 56.627 55.803 0.019 0.000 0.901 142 Q CB 0.396 29.144 28.738 0.018 0.000 0.981 142 Q HN 0.417 nan 8.270 nan 0.000 0.483 143 E N -0.388 119.823 120.200 0.019 0.000 2.489 143 E HA 0.295 4.645 4.350 -0.000 0.000 0.204 143 E C 0.776 177.388 176.600 0.021 0.000 1.006 143 E CA 0.403 56.813 56.400 0.017 0.000 0.936 143 E CB 1.306 31.015 29.700 0.015 0.000 1.002 143 E HN 0.237 nan 8.360 nan 0.000 0.488 144 G N 0.979 109.795 108.800 0.027 0.000 2.321 144 G HA2 0.181 4.141 3.960 -0.000 0.000 0.296 144 G HA3 0.181 4.141 3.960 -0.000 0.000 0.296 144 G C -1.694 173.231 174.900 0.042 0.000 1.287 144 G CA -0.807 44.313 45.100 0.033 0.000 0.846 144 G HN -0.050 nan 8.290 nan 0.000 0.508 145 E N 0.253 120.487 120.200 0.055 0.000 2.167 145 E HA 0.543 4.893 4.350 -0.000 0.000 0.284 145 E C -0.198 176.456 176.600 0.089 0.000 1.016 145 E CA -0.598 55.844 56.400 0.069 0.000 0.817 145 E CB 0.679 30.427 29.700 0.081 0.000 1.080 145 E HN 0.320 nan 8.360 nan 0.000 0.397 146 I N 4.348 124.952 120.570 0.056 0.000 2.359 146 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 146 I C 0.257 176.345 176.117 -0.047 0.000 0.987 146 I CA -0.890 60.420 61.300 0.017 0.000 1.225 146 I CB 0.947 38.952 38.000 0.008 0.000 1.366 146 I HN 0.609 nan 8.210 nan 0.000 0.466 147 N N 9.392 127.953 118.700 -0.232 0.000 2.374 147 N HA -0.010 4.730 4.740 -0.000 0.000 0.269 147 N C -1.766 173.600 175.510 -0.240 0.000 1.310 147 N CA -0.907 51.821 53.050 -0.536 0.000 0.877 147 N CB 0.840 38.647 38.487 -1.133 0.000 1.096 147 N HN 0.277 nan 8.380 nan 0.000 0.484 148 P HA -0.127 nan 4.420 nan 0.000 0.219 148 P C 1.441 178.710 177.300 -0.051 0.000 1.146 148 P CA 0.697 63.765 63.100 -0.054 0.000 0.808 148 P CB 0.243 31.933 31.700 -0.016 0.000 0.779 149 I N -1.058 119.460 120.570 -0.088 0.000 2.286 149 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 149 I C 2.261 178.368 176.117 -0.016 0.000 1.115 149 I CA 1.318 62.588 61.300 -0.049 0.000 1.392 149 I CB -1.503 36.449 38.000 -0.080 0.000 1.065 149 I HN -0.108 nan 8.210 nan 0.000 0.418 150 V N 0.751 120.624 119.914 -0.069 0.000 2.343 150 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 150 V C 2.537 178.673 176.094 0.070 0.000 1.051 150 V CA 1.428 63.728 62.300 0.001 0.000 1.036 150 V CB -0.673 31.120 31.823 -0.050 0.000 0.654 150 V HN 0.303 nan 8.190 nan 0.000 0.451 151 L N 0.167 121.406 121.223 0.028 0.000 2.017 151 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 151 L C 2.399 179.297 176.870 0.046 0.000 1.073 151 L CA 1.969 56.830 54.840 0.035 0.000 0.745 151 L CB -0.690 41.380 42.059 0.017 0.000 0.894 151 L HN 0.215 nan 8.230 nan 0.000 0.432 152 K N -1.835 118.595 120.400 0.050 0.000 2.097 152 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 152 K C 2.112 178.763 176.600 0.085 0.000 1.049 152 K CA 1.836 58.156 56.287 0.054 0.000 0.933 152 K CB -0.487 32.044 32.500 0.052 0.000 0.717 152 K HN 0.332 nan 8.250 nan 0.000 0.442 153 Y N 1.622 121.912 120.300 -0.016 0.000 2.133 153 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 153 Y C 1.771 177.662 175.900 -0.014 0.000 1.134 153 Y CA 1.337 59.427 58.100 -0.016 0.000 1.133 153 Y CB -0.256 38.193 38.460 -0.017 0.000 0.987 153 Y HN -0.091 nan 8.280 nan 0.000 0.502 154 L N 0.449 121.688 121.223 0.027 0.000 2.083 154 L HA -0.275 4.065 4.340 -0.000 0.000 0.209 154 L C 2.582 179.410 176.870 -0.070 0.000 1.083 154 L CA 1.686 56.497 54.840 -0.048 0.000 0.752 154 L CB -0.815 41.267 42.059 0.038 0.000 0.899 154 L HN 0.404 nan 8.230 nan 0.000 0.433 155 N N 0.421 119.099 118.700 -0.036 0.000 2.069 155 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 155 N C 1.964 177.439 175.510 -0.057 0.000 1.031 155 N CA 1.373 54.403 53.050 -0.034 0.000 0.852 155 N CB 0.108 38.587 38.487 -0.014 0.000 1.018 155 N HN 0.218 nan 8.380 nan 0.000 0.423 156 R N 0.847 121.297 120.500 -0.084 0.000 2.148 156 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 156 R C 2.338 178.548 176.300 -0.151 0.000 1.088 156 R CA 0.077 56.123 56.100 -0.090 0.000 0.985 156 R CB -0.883 29.373 30.300 -0.074 0.000 0.880 156 R HN 0.393 nan 8.270 nan 0.000 0.451 157 L N 1.301 122.353 121.223 -0.284 0.000 2.079 157 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 157 L C 2.413 179.164 176.870 -0.198 0.000 1.081 157 L CA 1.780 56.376 54.840 -0.406 0.000 0.752 157 L CB -0.487 41.294 42.059 -0.465 0.000 0.896 157 L HN 0.261 nan 8.230 nan 0.000 0.433 158 S N -1.141 114.560 115.700 0.001 0.000 2.382 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 158 S C 1.519 176.188 174.600 0.115 0.000 1.027 158 S CA 1.291 59.575 58.200 0.140 0.000 0.991 158 S CB -0.415 62.833 63.200 0.079 0.000 0.823 158 S HN 0.398 nan 8.310 nan 0.000 0.469 159 D N 0.450 120.872 120.400 0.037 0.000 2.144 159 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 159 D C 1.615 177.973 176.300 0.098 0.000 0.978 159 D CA 1.145 55.179 54.000 0.056 0.000 0.833 159 D CB -0.522 40.287 40.800 0.014 0.000 0.961 159 D HN 0.587 nan 8.370 nan 0.000 0.470 160 Y N 0.679 120.913 120.300 -0.109 0.000 2.145 160 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 160 Y C 2.019 177.844 175.900 -0.126 0.000 1.145 160 Y CA 1.525 59.528 58.100 -0.162 0.000 1.148 160 Y CB -0.419 37.828 38.460 -0.355 0.000 0.981 160 Y HN -0.192 nan 8.280 nan 0.000 0.507 161 F N -0.955 119.040 119.950 0.075 0.000 2.171 161 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 161 F C 2.233 177.903 175.800 -0.216 0.000 1.090 161 F CA 1.273 59.222 58.000 -0.085 0.000 1.293 161 F CB -1.385 37.606 39.000 -0.015 0.000 1.013 161 F HN 0.177 nan 8.300 nan 0.000 0.486 162 F N 0.687 120.599 119.950 -0.064 0.000 2.102 162 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 162 F C 2.346 178.047 175.800 -0.165 0.000 1.105 162 F CA 1.436 59.350 58.000 -0.143 0.000 1.239 162 F CB -0.623 38.367 39.000 -0.015 0.000 0.991 162 F HN -0.088 nan 8.300 nan 0.000 0.474 163 A N 0.153 122.976 122.820 0.006 0.000 1.902 163 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 163 A C 2.273 179.670 177.584 -0.312 0.000 1.181 163 A CA 2.328 54.307 52.037 -0.097 0.000 0.623 163 A CB -1.635 17.379 19.000 0.024 0.000 0.818 163 A HN 0.463 nan 8.150 nan 0.000 0.443 164 V N -2.354 117.259 119.914 -0.502 0.000 2.515 164 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 164 V C 2.529 178.358 176.094 -0.441 0.000 1.058 164 V CA 1.650 63.570 62.300 -0.634 0.000 1.064 164 V CB -1.549 29.820 31.823 -0.756 0.000 0.675 164 V HN 0.503 nan 8.190 nan 0.000 0.461 165 A N 0.985 123.552 122.820 -0.420 0.000 1.908 165 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 165 A C 2.449 179.858 177.584 -0.292 0.000 1.181 165 A CA 2.116 53.913 52.037 -0.400 0.000 0.627 165 A CB -0.589 17.991 19.000 -0.700 0.000 0.818 165 A HN 0.585 nan 8.150 nan 0.000 0.445 166 R N -0.866 119.432 120.500 -0.337 0.000 2.092 166 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 166 R C 2.001 178.219 176.300 -0.136 0.000 1.119 166 R CA 1.342 57.306 56.100 -0.226 0.000 0.970 166 R CB -0.542 29.595 30.300 -0.271 0.000 0.864 166 R HN 0.394 nan 8.270 nan 0.000 0.440 167 V N 0.661 120.478 119.914 -0.161 0.000 2.427 167 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 167 V C 2.335 178.436 176.094 0.012 0.000 1.051 167 V CA 1.372 63.624 62.300 -0.079 0.000 1.048 167 V CB -0.169 31.560 31.823 -0.156 0.000 0.666 167 V HN 0.111 nan 8.190 nan 0.000 0.456 168 V N 0.551 120.425 119.914 -0.067 0.000 2.295 168 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 168 V C 2.361 178.502 176.094 0.079 0.000 1.049 168 V CA 2.167 64.460 62.300 -0.012 0.000 1.024 168 V CB -0.801 30.818 31.823 -0.339 0.000 0.648 168 V HN 0.564 nan 8.190 nan 0.000 0.447 169 N N 0.706 119.403 118.700 -0.006 0.000 2.104 169 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 169 N C 2.188 177.720 175.510 0.035 0.000 1.024 169 N CA 1.935 54.993 53.050 0.014 0.000 0.853 169 N CB -0.495 37.984 38.487 -0.013 0.000 1.008 169 N HN 0.666 nan 8.380 nan 0.000 0.424 170 S N 1.049 116.764 115.700 0.026 0.000 2.356 170 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 170 S C 1.877 176.499 174.600 0.036 0.000 1.032 170 S CA 0.663 58.877 58.200 0.024 0.000 1.005 170 S CB -0.313 62.896 63.200 0.014 0.000 0.867 170 S HN 0.254 nan 8.310 nan 0.000 0.449 171 R N 0.830 121.371 120.500 0.068 0.000 2.152 171 R HA 0.174 4.514 4.340 -0.000 0.000 0.232 171 R C 1.975 178.286 176.300 0.018 0.000 1.117 171 R CA 1.173 57.282 56.100 0.015 0.000 0.981 171 R CB -0.547 29.716 30.300 -0.062 0.000 0.870 171 R HN 0.442 nan 8.270 nan 0.000 0.451 172 L N 0.716 121.998 121.223 0.097 0.000 2.599 172 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 172 L C 0.260 177.152 176.870 0.038 0.000 1.141 172 L CA 0.284 55.172 54.840 0.080 0.000 0.877 172 L CB -0.171 41.961 42.059 0.122 0.000 1.009 172 L HN 0.244 nan 8.230 nan 0.000 0.447 173 Q N 0.131 119.947 119.800 0.026 0.000 2.468 173 Q HA -0.165 4.175 4.340 -0.000 0.000 0.289 173 Q C -0.534 175.474 176.000 0.013 0.000 1.299 173 Q CA 0.496 56.306 55.803 0.013 0.000 0.838 173 Q CB -1.820 26.921 28.738 0.005 0.000 1.195 173 Q HN 0.443 nan 8.270 nan 0.000 0.456 174 V N -3.727 116.197 119.914 0.016 0.000 2.769 174 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 174 V C -2.470 173.627 176.094 0.005 0.000 1.061 174 V CA -2.563 59.743 62.300 0.010 0.000 0.931 174 V CB 1.860 33.690 31.823 0.012 0.000 1.010 174 V HN -0.086 nan 8.190 nan 0.000 0.433 175 P HA 0.271 nan 4.420 nan 0.000 0.271 175 P C -0.636 176.661 177.300 -0.005 0.000 1.218 175 P CA 0.034 63.133 63.100 -0.001 0.000 0.780 175 P CB 0.381 32.081 31.700 -0.001 0.000 0.901 176 D N 0.442 120.837 120.400 -0.008 0.000 2.368 176 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 176 D C -0.017 176.280 176.300 -0.006 0.000 1.169 176 D CA 0.112 54.104 54.000 -0.013 0.000 0.906 176 D CB 0.616 41.406 40.800 -0.016 0.000 1.187 176 D HN 0.010 nan 8.370 nan 0.000 0.435 177 V N 2.017 121.921 119.914 -0.017 0.000 2.406 177 V HA 0.137 4.257 4.120 -0.000 0.000 0.272 177 V C 0.533 176.641 176.094 0.024 0.000 1.043 177 V CA -0.194 62.100 62.300 -0.009 0.000 0.915 177 V CB 0.782 32.586 31.823 -0.033 0.000 0.988 177 V HN 0.349 nan 8.190 nan 0.000 0.466 178 E N 2.491 122.716 120.200 0.043 0.000 2.221 178 E HA 0.343 4.693 4.350 -0.000 0.000 0.268 178 E C -1.281 175.397 176.600 0.130 0.000 0.933 178 E CA -0.915 55.544 56.400 0.097 0.000 0.809 178 E CB 2.269 32.016 29.700 0.078 0.000 1.190 178 E HN 0.666 nan 8.360 nan 0.000 0.406 179 Y N 1.874 122.225 120.300 0.085 0.000 2.587 179 Y HA 0.317 4.867 4.550 -0.000 0.000 0.344 179 Y C -0.043 175.903 175.900 0.077 0.000 1.061 179 Y CA 0.664 58.817 58.100 0.088 0.000 1.370 179 Y CB -0.273 38.277 38.460 0.150 0.000 1.163 179 Y HN 0.658 nan 8.280 nan 0.000 0.527 180 E N 0.000 120.039 120.200 -0.269 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 180 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440