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 3lza_1_A DATA FIRST_RESID 21 DATA SEQUENCE DRPIEQQLAL GYIKALTEHD YQTLSKYYNR DSVFYDKTAD TKYIGTRSII DATA SEQUENCE AFLQRSHEGV LEFDFNIEHX FNTGPLVVXI GNYHLRGPGE QFGKPGKIID DATA SEQUENCE IAIPGVTTLK FDPNTQRLTE QVDLXDYQTX SDQLQSQ 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.295 176.300 -0.008 0.000 2.045 21 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 21 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 22 R N 1.096 121.589 120.500 -0.012 0.000 2.643 22 R HA 0.481 4.822 4.340 0.001 0.000 0.270 22 R C -2.380 173.912 176.300 -0.013 0.000 1.061 22 R CA -1.100 54.992 56.100 -0.013 0.000 1.107 22 R CB 0.410 30.697 30.300 -0.023 0.000 0.999 22 R HN 0.224 nan 8.270 nan 0.000 0.460 23 P HA -0.084 nan 4.420 nan 0.000 0.268 23 P C 0.736 178.023 177.300 -0.021 0.000 1.208 23 P CA 0.031 63.127 63.100 -0.008 0.000 0.777 23 P CB 0.437 32.139 31.700 0.003 0.000 0.875 24 I N 1.878 122.434 120.570 -0.024 0.000 2.248 24 I HA -0.291 3.879 4.170 0.001 0.000 0.248 24 I C 1.668 177.744 176.117 -0.068 0.000 1.107 24 I CA 1.960 63.236 61.300 -0.041 0.000 1.373 24 I CB -0.375 37.603 38.000 -0.036 0.000 1.055 24 I HN 0.333 nan 8.210 nan 0.000 0.418 25 E N -0.055 120.116 120.200 -0.049 0.000 2.106 25 E HA -0.214 4.137 4.350 0.001 0.000 0.192 25 E C 2.201 178.763 176.600 -0.063 0.000 0.984 25 E CA 1.187 57.552 56.400 -0.059 0.000 0.806 25 E CB -0.230 29.478 29.700 0.013 0.000 0.750 25 E HN 0.613 nan 8.360 nan 0.000 0.458 26 Q N 0.240 120.017 119.800 -0.039 0.000 2.119 26 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 26 Q C 2.155 178.121 176.000 -0.056 0.000 0.972 26 Q CA 1.064 56.843 55.803 -0.040 0.000 0.847 26 Q CB -0.026 28.690 28.738 -0.036 0.000 0.903 26 Q HN 0.397 nan 8.270 nan 0.000 0.433 27 Q N 0.192 119.955 119.800 -0.061 0.000 2.119 27 Q HA -0.156 4.184 4.340 0.001 0.000 0.201 27 Q C 2.093 178.048 176.000 -0.073 0.000 0.972 27 Q CA 0.757 56.527 55.803 -0.056 0.000 0.847 27 Q CB -0.080 28.630 28.738 -0.046 0.000 0.903 27 Q HN 0.223 nan 8.270 nan 0.000 0.433 28 L N 0.800 121.934 121.223 -0.148 0.000 2.017 28 L HA -0.147 4.193 4.340 0.001 0.000 0.208 28 L C 2.176 178.889 176.870 -0.263 0.000 1.073 28 L CA 2.133 56.811 54.840 -0.270 0.000 0.745 28 L CB -0.855 40.840 42.059 -0.607 0.000 0.894 28 L HN 0.128 nan 8.230 nan 0.000 0.432 29 A N -0.845 121.884 122.820 -0.152 0.000 1.933 29 A HA -0.150 4.170 4.320 0.001 0.000 0.218 29 A C 2.268 179.894 177.584 0.071 0.000 1.175 29 A CA 1.827 53.918 52.037 0.089 0.000 0.628 29 A CB -0.812 18.269 19.000 0.135 0.000 0.814 29 A HN 0.494 nan 8.150 nan 0.000 0.444 30 L N -0.835 120.388 121.223 0.001 0.000 2.141 30 L HA -0.097 4.244 4.340 0.001 0.000 0.209 30 L C 2.789 179.654 176.870 -0.007 0.000 1.094 30 L CA 0.930 55.763 54.840 -0.013 0.000 0.763 30 L CB -0.719 41.314 42.059 -0.045 0.000 0.908 30 L HN 0.502 nan 8.230 nan 0.000 0.437 31 G N -0.928 107.873 108.800 0.002 0.000 2.418 31 G HA2 -0.341 3.619 3.960 0.001 0.000 0.217 31 G HA3 -0.341 3.619 3.960 0.001 0.000 0.217 31 G C 1.478 176.350 174.900 -0.047 0.000 1.158 31 G CA 0.664 45.790 45.100 0.042 0.000 0.771 31 G HN 0.343 nan 8.290 nan 0.000 0.545 32 Y N 1.012 121.077 120.300 -0.393 0.000 2.163 32 Y HA -0.068 4.483 4.550 0.001 0.000 0.288 32 Y C 2.589 178.373 175.900 -0.194 0.000 1.136 32 Y CA 1.154 58.891 58.100 -0.606 0.000 1.147 32 Y CB -0.022 38.101 38.460 -0.562 0.000 0.987 32 Y HN 0.078 nan 8.280 nan 0.000 0.509 33 I N 0.974 121.591 120.570 0.079 0.000 2.286 33 I HA -0.272 3.898 4.170 0.001 0.000 0.248 33 I C 2.359 178.437 176.117 -0.066 0.000 1.115 33 I CA 1.580 62.918 61.300 0.063 0.000 1.392 33 I CB -1.211 36.885 38.000 0.160 0.000 1.065 33 I HN 0.312 nan 8.210 nan 0.000 0.418 34 K N 1.268 121.623 120.400 -0.075 0.000 2.026 34 K HA -0.173 4.148 4.320 0.001 0.000 0.208 34 K C 2.219 178.748 176.600 -0.119 0.000 1.048 34 K CA 1.709 57.939 56.287 -0.094 0.000 0.929 34 K CB -0.009 32.454 32.500 -0.062 0.000 0.713 34 K HN 0.225 nan 8.250 nan 0.000 0.439 35 A N 1.249 123.998 122.820 -0.118 0.000 1.902 35 A HA -0.149 4.172 4.320 0.001 0.000 0.217 35 A C 2.061 179.556 177.584 -0.149 0.000 1.181 35 A CA 1.420 53.386 52.037 -0.118 0.000 0.623 35 A CB -0.648 18.319 19.000 -0.056 0.000 0.818 35 A HN 0.410 nan 8.150 nan 0.000 0.443 36 L N 0.495 121.616 121.223 -0.171 0.000 2.017 36 L HA -0.132 4.209 4.340 0.001 0.000 0.208 36 L C 2.647 179.523 176.870 0.010 0.000 1.073 36 L CA 3.073 57.908 54.840 -0.008 0.000 0.745 36 L CB -0.947 41.132 42.059 0.033 0.000 0.894 36 L HN 0.539 nan 8.230 nan 0.000 0.432 37 T N -4.381 110.087 114.554 -0.143 0.000 3.023 37 T HA -0.045 4.306 4.350 0.001 0.000 0.266 37 T C 1.501 175.930 174.700 -0.451 0.000 1.093 37 T CA 0.892 62.791 62.100 -0.334 0.000 1.129 37 T CB -0.456 68.101 68.868 -0.519 0.000 0.899 37 T HN 0.474 nan 8.240 nan 0.000 0.491 38 E N 0.742 120.739 120.200 -0.338 0.000 2.494 38 E HA 0.001 4.352 4.350 0.001 0.000 0.193 38 E C -0.311 176.099 176.600 -0.317 0.000 1.074 38 E CA -0.146 56.070 56.400 -0.305 0.000 0.867 38 E CB -0.164 29.436 29.700 -0.166 0.000 0.924 38 E HN 0.596 nan 8.360 nan 0.000 0.502 39 H N 0.138 119.107 119.070 -0.168 0.000 2.741 39 H HA -0.178 4.379 4.556 0.001 0.000 0.305 39 H C -0.412 174.405 175.328 -0.851 0.000 1.169 39 H CA 1.048 56.811 56.048 -0.475 0.000 1.144 39 H CB -1.886 27.736 29.762 -0.234 0.000 1.397 39 H HN 0.230 nan 8.280 nan 0.000 0.409 40 D N 0.055 120.156 120.400 -0.499 0.000 2.485 40 D HA 0.148 4.789 4.640 0.001 0.000 0.221 40 D C 0.651 176.807 176.300 -0.240 0.000 1.112 40 D CA -0.548 53.258 54.000 -0.323 0.000 0.911 40 D CB -0.149 40.565 40.800 -0.142 0.000 1.019 40 D HN 0.148 nan 8.370 nan 0.000 0.516 41 Y N 1.696 122.053 120.300 0.095 0.000 2.519 41 Y HA 0.010 4.561 4.550 0.001 0.000 0.287 41 Y C 2.080 178.034 175.900 0.090 0.000 1.128 41 Y CA 0.245 58.408 58.100 0.106 0.000 1.282 41 Y CB -0.149 38.380 38.460 0.115 0.000 1.027 41 Y HN 0.340 nan 8.280 nan 0.000 0.551 42 Q N -0.236 119.661 119.800 0.163 0.000 2.016 42 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 42 Q C 2.257 178.307 176.000 0.085 0.000 0.978 42 Q CA 2.336 58.206 55.803 0.112 0.000 0.833 42 Q CB -0.780 28.000 28.738 0.071 0.000 0.895 42 Q HN 0.308 nan 8.270 nan 0.000 0.427 43 T N 0.964 115.556 114.554 0.063 0.000 2.777 43 T HA -0.105 4.245 4.350 0.001 0.000 0.266 43 T C 1.654 176.428 174.700 0.124 0.000 1.040 43 T CA 0.919 63.058 62.100 0.065 0.000 1.141 43 T CB -0.329 68.574 68.868 0.059 0.000 0.868 43 T HN 0.079 nan 8.240 nan 0.000 0.444 44 L N 2.112 123.408 121.223 0.121 0.000 2.046 44 L HA -0.101 4.239 4.340 0.001 0.000 0.208 44 L C 2.634 179.516 176.870 0.020 0.000 1.077 44 L CA 2.044 56.934 54.840 0.084 0.000 0.747 44 L CB -0.955 41.157 42.059 0.089 0.000 0.896 44 L HN 0.365 nan 8.230 nan 0.000 0.432 45 S N -1.455 114.322 115.700 0.129 0.000 2.400 45 S HA -0.194 4.277 4.470 0.001 0.000 0.232 45 S C 1.928 176.589 174.600 0.102 0.000 1.025 45 S CA 0.798 59.103 58.200 0.175 0.000 0.993 45 S CB -0.562 62.761 63.200 0.205 0.000 0.808 45 S HN 0.371 nan 8.310 nan 0.000 0.478 46 K N 0.935 121.346 120.400 0.018 0.000 2.211 46 K HA -0.055 4.266 4.320 0.001 0.000 0.204 46 K C 1.406 177.922 176.600 -0.141 0.000 1.047 46 K CA 1.297 57.527 56.287 -0.096 0.000 0.935 46 K CB -0.768 31.588 32.500 -0.239 0.000 0.728 46 K HN 0.674 nan 8.250 nan 0.000 0.452 47 Y N -0.923 119.372 120.300 -0.008 0.000 2.523 47 Y HA 0.004 4.554 4.550 0.001 0.000 0.279 47 Y C 0.281 176.271 175.900 0.150 0.000 1.139 47 Y CA -0.088 58.059 58.100 0.079 0.000 1.296 47 Y CB 0.076 38.650 38.460 0.189 0.000 1.045 47 Y HN -0.110 nan 8.280 nan 0.000 0.538 48 Y N 1.104 121.619 120.300 0.358 0.000 2.361 48 Y HA 0.319 4.869 4.550 0.001 0.000 0.332 48 Y C 0.170 176.175 175.900 0.174 0.000 1.101 48 Y CA -2.340 55.920 58.100 0.266 0.000 1.137 48 Y CB 0.572 39.190 38.460 0.263 0.000 1.207 48 Y HN 0.070 nan 8.280 nan 0.000 0.463 49 N N 0.119 119.010 118.700 0.318 0.000 2.815 49 N HA 0.363 5.103 4.740 0.001 0.000 0.315 49 N C 0.594 176.191 175.510 0.146 0.000 1.320 49 N CA -1.117 52.048 53.050 0.192 0.000 0.846 49 N CB 0.696 39.268 38.487 0.142 0.000 1.344 49 N HN 0.499 nan 8.380 nan 0.000 0.593 50 R N -1.474 119.085 120.500 0.098 0.000 2.193 50 R HA -0.019 4.322 4.340 0.001 0.000 0.229 50 R C -0.506 175.822 176.300 0.047 0.000 1.110 50 R CA 1.456 57.594 56.100 0.065 0.000 0.988 50 R CB -0.436 29.893 30.300 0.048 0.000 0.871 50 R HN 0.509 nan 8.270 nan 0.000 0.458 51 D N 0.490 120.923 120.400 0.055 0.000 2.369 51 D HA 0.101 4.741 4.640 0.001 0.000 0.211 51 D C -0.322 176.000 176.300 0.037 0.000 1.077 51 D CA 0.097 54.117 54.000 0.035 0.000 0.842 51 D CB 0.625 41.443 40.800 0.032 0.000 0.947 51 D HN 0.088 nan 8.370 nan 0.000 0.509 52 S N 0.524 116.263 115.700 0.065 0.000 2.549 52 S HA 0.200 4.671 4.470 0.001 0.000 0.286 52 S C 0.297 174.914 174.600 0.028 0.000 1.314 52 S CA -0.263 57.982 58.200 0.074 0.000 1.062 52 S CB 1.604 64.903 63.200 0.165 0.000 0.865 52 S HN -0.083 nan 8.310 nan 0.000 0.498 53 V N 4.486 124.418 119.914 0.030 0.000 2.448 53 V HA 0.422 4.542 4.120 0.001 0.000 0.295 53 V C -0.775 175.388 176.094 0.114 0.000 1.025 53 V CA -0.673 61.653 62.300 0.044 0.000 0.859 53 V CB 1.184 33.001 31.823 -0.011 0.000 0.988 53 V HN 0.785 nan 8.190 nan 0.000 0.431 54 F N 6.437 126.416 119.950 0.048 0.000 2.325 54 F HA 0.547 5.075 4.527 0.001 0.000 0.369 54 F C -0.949 174.953 175.800 0.170 0.000 1.095 54 F CA -1.193 56.886 58.000 0.131 0.000 1.082 54 F CB 0.769 39.866 39.000 0.161 0.000 1.289 54 F HN 0.512 nan 8.300 nan 0.000 0.462 55 Y N 5.961 126.403 120.300 0.237 0.000 2.334 55 Y HA 0.330 4.881 4.550 0.001 0.000 0.336 55 Y C -0.807 175.198 175.900 0.175 0.000 0.960 55 Y CA -1.666 56.519 58.100 0.141 0.000 1.164 55 Y CB 0.669 39.145 38.460 0.027 0.000 1.155 55 Y HN 0.490 nan 8.280 nan 0.000 0.478 56 D N 6.101 126.601 120.400 0.167 0.000 2.428 56 D HA 0.124 4.765 4.640 0.001 0.000 0.221 56 D C 0.701 176.806 176.300 -0.325 0.000 1.123 56 D CA -0.034 53.961 54.000 -0.009 0.000 0.869 56 D CB 1.129 42.041 40.800 0.187 0.000 1.032 56 D HN 0.797 nan 8.370 nan 0.000 0.506 57 K N 1.787 121.805 120.400 -0.636 0.000 2.097 57 K HA -0.119 4.202 4.320 0.001 0.000 0.205 57 K C 1.645 178.130 176.600 -0.193 0.000 1.050 57 K CA 1.450 57.327 56.287 -0.682 0.000 0.938 57 K CB 0.212 32.377 32.500 -0.559 0.000 0.718 57 K HN 0.444 nan 8.250 nan 0.000 0.442 58 T N -1.244 113.274 114.554 -0.060 0.000 2.833 58 T HA -0.058 4.293 4.350 0.001 0.000 0.269 58 T C 1.860 176.649 174.700 0.148 0.000 1.054 58 T CA 1.078 63.233 62.100 0.092 0.000 1.135 58 T CB -0.180 68.781 68.868 0.155 0.000 0.869 58 T HN 0.223 nan 8.240 nan 0.000 0.466 59 A N 0.912 123.816 122.820 0.140 0.000 2.238 59 A HA 0.330 4.651 4.320 0.001 0.000 0.210 59 A C 0.950 178.536 177.584 0.003 0.000 1.179 59 A CA 0.554 52.601 52.037 0.017 0.000 0.827 59 A CB -0.450 18.536 19.000 -0.023 0.000 0.856 59 A HN 0.439 nan 8.150 nan 0.000 0.488 60 D N 0.443 120.863 120.400 0.034 0.000 2.689 60 D HA -0.130 4.511 4.640 0.001 0.000 0.237 60 D C 0.146 176.479 176.300 0.055 0.000 1.148 60 D CA 1.336 55.393 54.000 0.096 0.000 0.656 60 D CB -1.448 39.387 40.800 0.059 0.000 1.050 60 D HN 0.653 nan 8.370 nan 0.000 0.426 61 T N -1.632 112.953 114.554 0.052 0.000 2.887 61 T HA 0.700 5.051 4.350 0.001 0.000 0.288 61 T C -0.346 174.310 174.700 -0.072 0.000 1.021 61 T CA -1.002 61.033 62.100 -0.109 0.000 1.000 61 T CB 2.599 71.354 68.868 -0.187 0.000 1.034 61 T HN 0.269 nan 8.240 nan 0.000 0.467 62 K N 1.679 121.853 120.400 -0.377 0.000 2.482 62 K HA 0.525 4.846 4.320 0.001 0.000 0.251 62 K C -1.956 174.215 176.600 -0.715 0.000 0.936 62 K CA -0.822 55.279 56.287 -0.310 0.000 0.791 62 K CB 1.613 33.981 32.500 -0.219 0.000 1.213 62 K HN 0.703 nan 8.250 nan 0.000 0.428 63 Y N 3.682 123.905 120.300 -0.128 0.000 2.364 63 Y HA 0.503 5.054 4.550 0.001 0.000 0.340 63 Y C -0.179 175.675 175.900 -0.076 0.000 0.975 63 Y CA -0.760 57.237 58.100 -0.173 0.000 1.089 63 Y CB 1.456 39.722 38.460 -0.323 0.000 1.192 63 Y HN 0.311 nan 8.280 nan 0.000 0.454 64 I N 2.815 123.403 120.570 0.031 0.000 2.466 64 I HA 0.718 4.888 4.170 0.001 0.000 0.289 64 I C 0.173 176.286 176.117 -0.006 0.000 1.026 64 I CA -0.700 60.598 61.300 -0.003 0.000 1.078 64 I CB 1.844 39.822 38.000 -0.036 0.000 1.249 64 I HN 0.786 nan 8.210 nan 0.000 0.429 65 G N 3.392 112.180 108.800 -0.020 0.000 2.705 65 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 65 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 65 G C 0.297 175.176 174.900 -0.035 0.000 1.285 65 G CA -0.293 44.805 45.100 -0.003 0.000 0.800 65 G HN 0.637 nan 8.290 nan 0.000 0.611 66 T N 1.467 116.049 114.554 0.048 0.000 2.592 66 T HA -0.235 4.115 4.350 0.001 0.000 0.267 66 T C 2.535 177.285 174.700 0.083 0.000 1.060 66 T CA 2.170 64.352 62.100 0.138 0.000 1.167 66 T CB -0.180 68.826 68.868 0.229 0.000 0.863 66 T HN 0.664 nan 8.240 nan 0.000 0.431 67 R N 0.692 121.229 120.500 0.060 0.000 2.081 67 R HA -0.014 4.327 4.340 0.001 0.000 0.235 67 R C 2.986 179.291 176.300 0.008 0.000 1.131 67 R CA 1.552 57.675 56.100 0.037 0.000 0.960 67 R CB -0.402 29.917 30.300 0.032 0.000 0.856 67 R HN 0.290 nan 8.270 nan 0.000 0.436 68 S N 0.741 116.446 115.700 0.009 0.000 2.406 68 S HA -0.020 4.451 4.470 0.001 0.000 0.228 68 S C 1.962 176.559 174.600 -0.004 0.000 1.020 68 S CA 0.834 59.048 58.200 0.023 0.000 0.965 68 S CB -0.048 63.189 63.200 0.061 0.000 0.798 68 S HN 0.201 nan 8.310 nan 0.000 0.488 69 I N 1.291 121.835 120.570 -0.043 0.000 2.233 69 I HA -0.121 4.050 4.170 0.001 0.000 0.243 69 I C 1.968 178.049 176.117 -0.061 0.000 1.093 69 I CA 0.816 62.064 61.300 -0.086 0.000 1.380 69 I CB -0.271 37.573 38.000 -0.260 0.000 1.067 69 I HN 0.233 nan 8.210 nan 0.000 0.413 70 I N 1.240 121.799 120.570 -0.018 0.000 2.163 70 I HA -0.294 3.877 4.170 0.001 0.000 0.243 70 I C 2.873 178.838 176.117 -0.254 0.000 1.085 70 I CA 1.802 63.049 61.300 -0.089 0.000 1.347 70 I CB -1.467 36.534 38.000 0.001 0.000 1.044 70 I HN 0.195 nan 8.210 nan 0.000 0.408 71 A N 0.586 123.310 122.820 -0.160 0.000 1.940 71 A HA -0.272 4.049 4.320 0.001 0.000 0.219 71 A C 2.279 179.736 177.584 -0.212 0.000 1.176 71 A CA 1.596 53.533 52.037 -0.166 0.000 0.631 71 A CB -1.047 17.904 19.000 -0.082 0.000 0.814 71 A HN 0.431 nan 8.150 nan 0.000 0.446 72 F N 0.428 120.132 119.950 -0.410 0.000 2.146 72 F HA -0.054 4.473 4.527 0.001 0.000 0.298 72 F C 1.795 177.271 175.800 -0.540 0.000 1.096 72 F CA 1.473 59.117 58.000 -0.592 0.000 1.275 72 F CB -0.258 38.055 39.000 -1.146 0.000 1.008 72 F HN 0.127 nan 8.300 nan 0.000 0.480 73 L N -0.092 120.753 121.223 -0.631 0.000 2.093 73 L HA -0.193 4.148 4.340 0.001 0.000 0.208 73 L C 2.511 179.091 176.870 -0.483 0.000 1.085 73 L CA 1.259 55.744 54.840 -0.593 0.000 0.755 73 L CB -0.810 41.179 42.059 -0.116 0.000 0.904 73 L HN 0.213 nan 8.230 nan 0.000 0.435 74 Q N -0.222 119.266 119.800 -0.520 0.000 2.050 74 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 74 Q C 2.379 178.202 176.000 -0.294 0.000 0.980 74 Q CA 1.519 57.100 55.803 -0.370 0.000 0.840 74 Q CB -0.107 28.422 28.738 -0.348 0.000 0.898 74 Q HN 0.423 nan 8.270 nan 0.000 0.424 75 R N -0.057 120.233 120.500 -0.350 0.000 2.081 75 R HA -0.085 4.256 4.340 0.001 0.000 0.235 75 R C 2.487 178.546 176.300 -0.402 0.000 1.131 75 R CA 1.517 57.428 56.100 -0.314 0.000 0.960 75 R CB -0.197 29.935 30.300 -0.280 0.000 0.856 75 R HN 0.120 nan 8.270 nan 0.000 0.436 76 S N -0.349 114.958 115.700 -0.655 0.000 2.368 76 S HA -0.107 4.363 4.470 0.001 0.000 0.224 76 S C 1.284 175.543 174.600 -0.570 0.000 1.029 76 S CA 1.143 58.872 58.200 -0.786 0.000 0.988 76 S CB -0.123 62.268 63.200 -1.347 0.000 0.838 76 S HN 0.522 nan 8.310 nan 0.000 0.462 77 H N -0.182 118.690 119.070 -0.331 0.000 2.652 77 H HA 0.298 4.855 4.556 0.001 0.000 0.274 77 H C 0.172 175.329 175.328 -0.284 0.000 1.021 77 H CA -0.391 55.476 56.048 -0.301 0.000 1.187 77 H CB 0.361 29.957 29.762 -0.277 0.000 1.505 77 H HN 0.163 nan 8.280 nan 0.000 0.530 78 E N 0.669 120.798 120.200 -0.118 0.000 2.415 78 E HA 0.080 4.431 4.350 0.001 0.000 0.260 78 E C 1.213 177.768 176.600 -0.075 0.000 1.016 78 E CA 0.947 57.291 56.400 -0.093 0.000 0.924 78 E CB 0.053 29.700 29.700 -0.088 0.000 0.961 78 E HN 0.515 nan 8.360 nan 0.000 0.459 79 G N 2.890 111.650 108.800 -0.067 0.000 2.179 79 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 79 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 79 G C 0.219 175.109 174.900 -0.017 0.000 0.977 79 G CA 0.078 45.158 45.100 -0.033 0.000 0.641 79 G HN 0.582 nan 8.290 nan 0.000 0.533 80 V N 1.293 121.179 119.914 -0.047 0.000 2.740 80 V HA 0.314 4.434 4.120 0.001 0.000 0.303 80 V C 1.888 178.015 176.094 0.055 0.000 1.054 80 V CA 0.704 63.014 62.300 0.017 0.000 1.106 80 V CB 1.451 33.279 31.823 0.007 0.000 0.957 80 V HN 0.290 nan 8.190 nan 0.000 0.486 81 L N 2.843 124.121 121.223 0.092 0.000 2.221 81 L HA 0.295 4.635 4.340 0.001 0.000 0.202 81 L C 0.660 177.612 176.870 0.136 0.000 1.074 81 L CA 0.800 55.696 54.840 0.094 0.000 0.795 81 L CB 0.115 42.214 42.059 0.067 0.000 0.960 81 L HN 0.648 nan 8.230 nan 0.000 0.458 82 E N -0.616 119.685 120.200 0.169 0.000 2.292 82 E HA 0.444 4.794 4.350 0.001 0.000 0.272 82 E C -1.693 175.099 176.600 0.320 0.000 0.881 82 E CA -0.557 55.962 56.400 0.199 0.000 0.754 82 E CB 2.979 32.767 29.700 0.148 0.000 1.201 82 E HN -0.167 nan 8.360 nan 0.000 0.425 83 F N 2.628 122.627 119.950 0.080 0.000 2.689 83 F HA 0.367 4.895 4.527 0.001 0.000 0.332 83 F C -1.817 173.994 175.800 0.020 0.000 1.209 83 F CA -0.653 57.384 58.000 0.062 0.000 1.028 83 F CB 1.205 40.187 39.000 -0.029 0.000 1.291 83 F HN 0.367 nan 8.300 nan 0.000 0.500 84 D N 4.768 125.044 120.400 -0.207 0.000 2.661 84 D HA 0.275 4.916 4.640 0.001 0.000 0.228 84 D C -1.848 174.264 176.300 -0.313 0.000 1.183 84 D CA -0.240 53.572 54.000 -0.313 0.000 0.844 84 D CB 2.853 43.555 40.800 -0.164 0.000 1.555 84 D HN 0.291 nan 8.370 nan 0.000 0.453 85 F N 2.027 121.631 119.950 -0.576 0.000 2.325 85 F HA 0.328 4.855 4.527 0.001 0.000 0.369 85 F C -0.365 175.149 175.800 -0.477 0.000 1.095 85 F CA -1.200 56.364 58.000 -0.727 0.000 1.082 85 F CB -0.049 38.428 39.000 -0.872 0.000 1.289 85 F HN 0.091 nan 8.300 nan 0.000 0.462 86 N N 7.067 125.572 118.700 -0.325 0.000 2.415 86 N HA 0.271 5.012 4.740 0.001 0.000 0.250 86 N C -0.595 174.621 175.510 -0.490 0.000 1.127 86 N CA -0.026 52.795 53.050 -0.382 0.000 0.945 86 N CB 0.655 38.927 38.487 -0.359 0.000 1.196 86 N HN 0.438 nan 8.380 nan 0.000 0.499 87 I N 1.984 122.203 120.570 -0.585 0.000 2.312 87 I HA 0.039 4.210 4.170 0.001 0.000 0.291 87 I C 1.171 177.115 176.117 -0.287 0.000 1.031 87 I CA -0.154 60.775 61.300 -0.618 0.000 1.293 87 I CB 1.048 38.642 38.000 -0.677 0.000 1.403 87 I HN 0.578 nan 8.210 nan 0.000 0.484 88 E N 3.503 123.596 120.200 -0.178 0.000 2.122 88 E HA -0.050 4.301 4.350 0.001 0.000 0.190 88 E C 0.034 176.670 176.600 0.060 0.000 0.977 88 E CA 0.792 57.165 56.400 -0.046 0.000 0.820 88 E CB 0.333 30.034 29.700 0.001 0.000 0.770 88 E HN 0.562 nan 8.360 nan 0.000 0.462 92 N N -0.496 118.316 118.700 0.186 0.000 2.494 92 N HA 0.585 5.326 4.740 0.001 0.000 0.270 92 N C -2.002 173.597 175.510 0.148 0.000 1.285 92 N CA -0.645 52.463 53.050 0.097 0.000 0.812 92 N CB 2.438 40.949 38.487 0.039 0.000 1.557 92 N HN 0.717 nan 8.380 nan 0.000 0.487 93 T N 0.668 115.288 114.554 0.110 0.000 2.864 93 T HA 0.596 4.947 4.350 0.001 0.000 0.299 93 T C 0.792 175.530 174.700 0.063 0.000 1.011 93 T CA 0.463 62.617 62.100 0.090 0.000 0.975 93 T CB 0.609 69.534 68.868 0.094 0.000 0.962 93 T HN 0.953 nan 8.240 nan 0.000 0.448 94 G N 5.966 114.799 108.800 0.055 0.000 2.627 94 G HA2 -0.225 3.736 3.960 0.001 0.000 0.312 94 G HA3 -0.225 3.736 3.960 0.001 0.000 0.312 94 G C -1.649 173.288 174.900 0.063 0.000 1.299 94 G CA 0.196 45.326 45.100 0.051 0.000 0.989 94 G HN 0.564 nan 8.290 nan 0.000 0.547 95 P HA 0.254 nan 4.420 nan 0.000 0.249 95 P C 0.462 177.833 177.300 0.117 0.000 1.229 95 P CA 0.174 63.348 63.100 0.124 0.000 0.788 95 P CB 0.097 31.876 31.700 0.131 0.000 1.072 96 L N 0.990 122.245 121.223 0.055 0.000 2.260 96 L HA 0.283 4.624 4.340 0.001 0.000 0.289 96 L C -0.595 176.267 176.870 -0.014 0.000 1.057 96 L CA -0.351 54.491 54.840 0.004 0.000 0.811 96 L CB 0.881 42.939 42.059 -0.002 0.000 1.184 96 L HN -0.312 nan 8.230 nan 0.000 0.429 97 V N 5.999 125.885 119.914 -0.048 0.000 2.555 97 V HA 0.644 4.765 4.120 0.001 0.000 0.302 97 V C -0.011 175.955 176.094 -0.214 0.000 1.038 97 V CA -0.577 61.666 62.300 -0.094 0.000 0.887 97 V CB 1.828 33.659 31.823 0.014 0.000 0.991 97 V HN 0.600 nan 8.190 nan 0.000 0.434 101 G N 4.441 113.343 108.800 0.170 0.000 2.485 101 G HA2 0.453 4.413 3.960 0.001 0.000 0.182 101 G HA3 0.453 4.413 3.960 0.001 0.000 0.182 101 G C -2.184 172.853 174.900 0.227 0.000 1.172 101 G CA -0.249 44.907 45.100 0.094 0.000 0.996 101 G HN 0.921 nan 8.290 nan 0.000 0.496 102 N N -1.689 117.128 118.700 0.195 0.000 2.264 102 N HA 0.604 5.345 4.740 0.001 0.000 0.288 102 N C -1.963 173.689 175.510 0.236 0.000 1.094 102 N CA -0.776 52.423 53.050 0.248 0.000 0.817 102 N CB 1.846 40.460 38.487 0.212 0.000 1.604 102 N HN 0.472 nan 8.380 nan 0.000 0.473 103 Y N 0.703 121.159 120.300 0.261 0.000 2.341 103 Y HA 0.309 4.860 4.550 0.001 0.000 0.340 103 Y C -0.103 176.011 175.900 0.357 0.000 0.997 103 Y CA -0.219 58.029 58.100 0.246 0.000 1.149 103 Y CB 0.801 39.376 38.460 0.190 0.000 1.171 103 Y HN 0.549 nan 8.280 nan 0.000 0.494 104 H N 3.827 123.047 119.070 0.249 0.000 2.489 104 H HA 0.505 5.062 4.556 0.001 0.000 0.322 104 H C -0.964 174.543 175.328 0.298 0.000 1.091 104 H CA -0.904 55.262 56.048 0.198 0.000 1.291 104 H CB 1.260 31.087 29.762 0.108 0.000 1.436 104 H HN 0.616 nan 8.280 nan 0.000 0.480 105 L N 3.294 124.699 121.223 0.303 0.000 2.410 105 L HA 0.545 4.886 4.340 0.001 0.000 0.270 105 L C -0.855 176.067 176.870 0.086 0.000 0.983 105 L CA -0.715 54.284 54.840 0.265 0.000 0.822 105 L CB 1.418 43.620 42.059 0.238 0.000 1.285 105 L HN 0.527 nan 8.230 nan 0.000 0.409 106 R N 3.714 124.276 120.500 0.105 0.000 2.513 106 R HA 0.828 5.169 4.340 0.001 0.000 0.301 106 R C -0.981 175.352 176.300 0.055 0.000 0.968 106 R CA -0.228 55.895 56.100 0.040 0.000 0.872 106 R CB 1.935 32.264 30.300 0.048 0.000 1.177 106 R HN 0.849 nan 8.270 nan 0.000 0.444 107 G N 3.455 112.271 108.800 0.027 0.000 2.451 107 G HA2 0.289 4.249 3.960 0.001 0.000 0.292 107 G HA3 0.289 4.249 3.960 0.001 0.000 0.292 107 G C -3.128 171.814 174.900 0.070 0.000 1.427 107 G CA -1.016 44.122 45.100 0.063 0.000 0.792 107 G HN 0.347 nan 8.290 nan 0.000 0.498 108 P HA 0.183 nan 4.420 nan 0.000 0.265 108 P C 0.878 178.274 177.300 0.160 0.000 1.187 108 P CA 0.727 63.877 63.100 0.083 0.000 0.766 108 P CB 0.890 32.623 31.700 0.056 0.000 0.820 109 G N 1.827 110.713 108.800 0.145 0.000 3.126 109 G HA2 -0.063 3.897 3.960 0.001 0.000 0.224 109 G HA3 -0.063 3.897 3.960 0.001 0.000 0.224 109 G C 1.142 176.166 174.900 0.207 0.000 1.142 109 G CA 0.052 45.295 45.100 0.238 0.000 0.759 109 G HN 0.539 nan 8.290 nan 0.000 0.550 110 E N 1.426 121.686 120.200 0.100 0.000 2.086 110 E HA -0.320 4.031 4.350 0.001 0.000 0.200 110 E C 2.371 178.962 176.600 -0.015 0.000 1.012 110 E CA 1.867 58.287 56.400 0.034 0.000 0.812 110 E CB -0.159 29.541 29.700 -0.000 0.000 0.743 110 E HN 0.666 nan 8.360 nan 0.000 0.453 111 Q N -0.826 118.916 119.800 -0.096 0.000 2.436 111 Q HA -0.117 4.223 4.340 0.001 0.000 0.209 111 Q C 0.731 176.447 176.000 -0.473 0.000 0.965 111 Q CA 0.866 56.482 55.803 -0.311 0.000 0.910 111 Q CB -0.074 28.392 28.738 -0.454 0.000 0.980 111 Q HN 0.359 nan 8.270 nan 0.000 0.491 112 F N 0.295 120.233 119.950 -0.021 0.000 2.647 112 F HA 0.444 4.972 4.527 0.002 0.000 0.300 112 F C 1.241 177.038 175.800 -0.006 0.000 1.106 112 F CA 0.099 58.093 58.000 -0.009 0.000 1.313 112 F CB 0.986 39.989 39.000 0.004 0.000 1.007 112 F HN 0.205 nan 8.300 nan 0.000 0.536 113 G N 0.697 109.559 108.800 0.102 0.000 2.143 113 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 113 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 113 G C 0.297 175.241 174.900 0.072 0.000 0.991 113 G CA -0.206 44.934 45.100 0.067 0.000 0.689 113 G HN 0.231 nan 8.290 nan 0.000 0.522 114 K N 0.604 121.061 120.400 0.095 0.000 2.954 114 K HA 0.295 4.616 4.320 0.001 0.000 0.171 114 K C -2.827 173.810 176.600 0.061 0.000 1.079 114 K CA -1.524 54.807 56.287 0.073 0.000 0.908 114 K CB 2.325 34.872 32.500 0.077 0.000 1.142 114 K HN 0.237 nan 8.250 nan 0.000 0.613 115 P HA 0.025 nan 4.420 nan 0.000 0.269 115 P C 0.879 178.194 177.300 0.026 0.000 1.209 115 P CA 0.727 63.845 63.100 0.031 0.000 0.776 115 P CB 0.645 32.355 31.700 0.017 0.000 0.876 116 G N 0.617 109.430 108.800 0.023 0.000 2.159 116 G HA2 -0.238 3.723 3.960 0.001 0.000 0.256 116 G HA3 -0.238 3.723 3.960 0.001 0.000 0.256 116 G C -0.101 174.810 174.900 0.018 0.000 0.977 116 G CA 0.151 45.261 45.100 0.017 0.000 0.652 116 G HN 0.617 nan 8.290 nan 0.000 0.531 117 K N -0.447 119.967 120.400 0.025 0.000 2.477 117 K HA 0.670 4.990 4.320 0.001 0.000 0.255 117 K C -0.455 176.160 176.600 0.024 0.000 0.952 117 K CA -1.174 55.125 56.287 0.020 0.000 0.826 117 K CB 1.857 34.368 32.500 0.018 0.000 1.331 117 K HN -0.010 nan 8.250 nan 0.000 0.437 118 I N 4.037 124.615 120.570 0.013 0.000 2.304 118 I HA 0.198 4.369 4.170 0.001 0.000 0.291 118 I C 0.122 176.229 176.117 -0.016 0.000 1.018 118 I CA -0.719 60.586 61.300 0.008 0.000 1.260 118 I CB 0.182 38.188 38.000 0.008 0.000 1.390 118 I HN 0.545 nan 8.210 nan 0.000 0.475 119 I N 3.733 124.278 120.570 -0.042 0.000 2.677 119 I HA 0.566 4.737 4.170 0.001 0.000 0.305 119 I C -0.070 175.973 176.117 -0.124 0.000 0.988 119 I CA -0.086 61.150 61.300 -0.107 0.000 1.260 119 I CB 1.003 38.881 38.000 -0.203 0.000 1.410 119 I HN 0.410 nan 8.210 nan 0.000 0.523 120 D N 4.805 125.127 120.400 -0.130 0.000 2.736 120 D HA 0.525 5.166 4.640 0.001 0.000 0.243 120 D C -1.354 174.862 176.300 -0.139 0.000 1.304 120 D CA -0.270 53.661 54.000 -0.116 0.000 0.934 120 D CB 1.813 42.565 40.800 -0.080 0.000 1.382 120 D HN 0.776 nan 8.370 nan 0.000 0.571 121 I N -0.538 119.945 120.570 -0.144 0.000 2.865 121 I HA 0.868 5.039 4.170 0.001 0.000 0.302 121 I C -1.337 174.725 176.117 -0.092 0.000 1.140 121 I CA -1.133 60.098 61.300 -0.115 0.000 1.021 121 I CB 2.372 40.300 38.000 -0.119 0.000 1.233 121 I HN 0.322 nan 8.210 nan 0.000 0.427 122 A N 6.237 129.023 122.820 -0.056 0.000 2.410 122 A HA 0.737 5.058 4.320 0.001 0.000 0.289 122 A C -1.041 176.619 177.584 0.127 0.000 1.200 122 A CA -0.394 51.661 52.037 0.030 0.000 0.751 122 A CB 0.710 19.649 19.000 -0.103 0.000 1.161 122 A HN 0.506 nan 8.150 nan 0.000 0.459 123 I N 3.411 124.105 120.570 0.206 0.000 2.330 123 I HA 0.357 4.528 4.170 0.001 0.000 0.289 123 I C -2.530 173.701 176.117 0.190 0.000 1.001 123 I CA -2.968 58.426 61.300 0.156 0.000 1.193 123 I CB 0.949 39.019 38.000 0.118 0.000 1.345 123 I HN 0.258 nan 8.210 nan 0.000 0.461 124 P HA 0.339 nan 4.420 nan 0.000 0.268 124 P C 0.111 177.488 177.300 0.128 0.000 1.205 124 P CA 0.089 63.271 63.100 0.136 0.000 0.771 124 P CB 0.828 32.580 31.700 0.086 0.000 0.858 125 G N 0.468 109.384 108.800 0.194 0.000 2.646 125 G HA2 0.516 4.476 3.960 0.001 0.000 0.291 125 G HA3 0.516 4.476 3.960 0.001 0.000 0.291 125 G C -1.949 173.073 174.900 0.203 0.000 1.445 125 G CA -0.439 44.755 45.100 0.157 0.000 0.814 125 G HN 0.319 nan 8.290 nan 0.000 0.495 126 V N 0.521 120.512 119.914 0.128 0.000 2.487 126 V HA 0.696 4.817 4.120 0.001 0.000 0.298 126 V C -0.187 175.958 176.094 0.085 0.000 1.028 126 V CA -0.534 61.846 62.300 0.135 0.000 0.860 126 V CB 1.797 33.670 31.823 0.083 0.000 0.991 126 V HN 0.800 nan 8.190 nan 0.000 0.427 127 T N 3.167 117.796 114.554 0.124 0.000 2.792 127 T HA 0.566 4.916 4.350 0.001 0.000 0.280 127 T C 0.031 174.728 174.700 -0.005 0.000 0.990 127 T CA -0.451 61.676 62.100 0.045 0.000 0.960 127 T CB 1.484 70.393 68.868 0.067 0.000 0.939 127 T HN 0.886 nan 8.240 nan 0.000 0.439 128 T N 1.793 116.302 114.554 -0.076 0.000 2.859 128 T HA 0.784 5.135 4.350 0.001 0.000 0.281 128 T C -0.559 174.027 174.700 -0.190 0.000 1.005 128 T CA -0.915 61.112 62.100 -0.122 0.000 1.025 128 T CB 0.572 69.375 68.868 -0.108 0.000 0.977 128 T HN 0.382 nan 8.240 nan 0.000 0.458 129 L N 2.265 123.346 121.223 -0.237 0.000 2.356 129 L HA 0.597 4.938 4.340 0.001 0.000 0.277 129 L C -0.140 176.465 176.870 -0.441 0.000 0.996 129 L CA -0.940 53.627 54.840 -0.455 0.000 0.822 129 L CB 2.169 43.903 42.059 -0.541 0.000 1.256 129 L HN 0.703 nan 8.230 nan 0.000 0.413 130 K N 3.389 123.479 120.400 -0.517 0.000 2.425 130 K HA 0.558 4.879 4.320 0.001 0.000 0.259 130 K C -1.411 174.918 176.600 -0.451 0.000 0.978 130 K CA -0.424 55.664 56.287 -0.331 0.000 0.883 130 K CB 0.941 33.343 32.500 -0.163 0.000 1.110 130 K HN 0.246 nan 8.250 nan 0.000 0.436 131 F N 1.494 121.422 119.950 -0.038 0.000 2.399 131 F HA 0.193 4.721 4.527 0.001 0.000 0.328 131 F C 0.740 176.548 175.800 0.014 0.000 1.084 131 F CA -0.669 57.330 58.000 -0.002 0.000 1.053 131 F CB 0.906 39.912 39.000 0.010 0.000 1.209 131 F HN 0.484 nan 8.300 nan 0.000 0.502 132 D N 3.759 124.289 120.400 0.215 0.000 2.317 132 D HA 0.132 4.773 4.640 0.001 0.000 0.252 132 D C -1.711 174.673 176.300 0.139 0.000 1.174 132 D CA -2.274 51.808 54.000 0.137 0.000 0.866 132 D CB 1.429 42.294 40.800 0.108 0.000 1.127 132 D HN 0.144 nan 8.370 nan 0.000 0.467 133 P HA -0.046 nan 4.420 nan 0.000 0.233 133 P C 0.644 177.975 177.300 0.051 0.000 1.167 133 P CA 0.533 63.678 63.100 0.075 0.000 0.770 133 P CB 0.507 32.242 31.700 0.058 0.000 0.837 134 N N -0.556 118.175 118.700 0.052 0.000 2.409 134 N HA -0.048 4.693 4.740 0.001 0.000 0.174 134 N C 1.473 177.006 175.510 0.038 0.000 1.037 134 N CA 1.360 54.433 53.050 0.038 0.000 0.898 134 N CB -0.180 38.327 38.487 0.034 0.000 1.010 134 N HN 0.141 nan 8.380 nan 0.000 0.445 135 T N -3.467 111.121 114.554 0.056 0.000 2.985 135 T HA 0.119 4.470 4.350 0.001 0.000 0.254 135 T C 0.355 175.092 174.700 0.062 0.000 1.021 135 T CA -0.140 61.993 62.100 0.055 0.000 0.957 135 T CB 0.104 69.014 68.868 0.070 0.000 1.047 135 T HN 0.104 nan 8.240 nan 0.000 0.511 136 Q N 0.732 120.583 119.800 0.086 0.000 2.468 136 Q HA -0.169 4.172 4.340 0.001 0.000 0.256 136 Q C -0.455 175.686 176.000 0.234 0.000 0.984 136 Q CA 0.572 56.432 55.803 0.094 0.000 1.110 136 Q CB -1.186 27.542 28.738 -0.017 0.000 1.527 136 Q HN 0.627 nan 8.270 nan 0.000 0.535 137 R N 0.471 121.134 120.500 0.272 0.000 2.536 137 R HA 0.476 4.817 4.340 0.001 0.000 0.279 137 R C 0.090 176.630 176.300 0.400 0.000 1.001 137 R CA -1.033 55.275 56.100 0.346 0.000 1.027 137 R CB 0.841 31.275 30.300 0.223 0.000 1.096 137 R HN 0.063 nan 8.270 nan 0.000 0.502 138 L N 1.273 122.708 121.223 0.353 0.000 2.410 138 L HA 0.065 4.405 4.340 0.001 0.000 0.273 138 L C 0.905 177.791 176.870 0.027 0.000 1.144 138 L CA 0.884 55.724 54.840 0.000 0.000 0.863 138 L CB 1.073 43.119 42.059 -0.022 0.000 1.140 138 L HN 0.615 nan 8.230 nan 0.000 0.463 139 T N 3.256 117.759 114.554 -0.085 0.000 2.901 139 T HA 0.088 4.439 4.350 0.001 0.000 0.252 139 T C 0.076 174.740 174.700 -0.060 0.000 1.035 139 T CA 0.648 62.727 62.100 -0.035 0.000 1.142 139 T CB 0.018 68.865 68.868 -0.036 0.000 0.869 139 T HN 0.668 nan 8.240 nan 0.000 0.442 140 E N 0.638 120.753 120.200 -0.142 0.000 2.335 140 E HA 0.320 4.671 4.350 0.001 0.000 0.280 140 E C -1.685 174.781 176.600 -0.224 0.000 0.918 140 E CA -0.482 55.846 56.400 -0.120 0.000 0.765 140 E CB 1.747 31.406 29.700 -0.068 0.000 1.218 140 E HN 0.127 nan 8.360 nan 0.000 0.425 141 Q N 3.209 122.877 119.800 -0.220 0.000 2.293 141 Q HA 0.538 4.879 4.340 0.001 0.000 0.261 141 Q C -1.657 174.225 176.000 -0.197 0.000 0.960 141 Q CA -0.744 54.865 55.803 -0.323 0.000 0.882 141 Q CB 1.788 30.193 28.738 -0.555 0.000 1.275 141 Q HN 0.332 nan 8.270 nan 0.000 0.445 142 V N 3.853 123.672 119.914 -0.158 0.000 2.444 142 V HA 0.344 4.465 4.120 0.001 0.000 0.294 142 V C -0.978 175.042 176.094 -0.123 0.000 1.022 142 V CA -0.865 61.376 62.300 -0.099 0.000 0.850 142 V CB 1.802 33.597 31.823 -0.048 0.000 0.992 142 V HN 0.808 nan 8.190 nan 0.000 0.426 143 D N 4.363 124.694 120.400 -0.114 0.000 2.192 143 D HA 0.747 5.388 4.640 0.001 0.000 0.246 143 D C -0.306 175.937 176.300 -0.095 0.000 1.042 143 D CA -0.062 53.893 54.000 -0.076 0.000 0.847 143 D CB 2.235 43.034 40.800 -0.002 0.000 1.186 143 D HN 0.314 nan 8.370 nan 0.000 0.461 147 Y N 0.776 121.109 120.300 0.055 0.000 2.352 147 Y HA -0.062 4.488 4.550 0.001 0.000 0.292 147 Y C 2.387 178.319 175.900 0.052 0.000 1.136 147 Y CA 1.019 59.154 58.100 0.057 0.000 1.227 147 Y CB -0.141 38.350 38.460 0.051 0.000 0.991 147 Y HN 0.360 nan 8.280 nan 0.000 0.545 148 Q N 0.331 120.235 119.800 0.173 0.000 2.084 148 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 148 Q C 0.979 177.033 176.000 0.090 0.000 0.978 148 Q CA 1.344 57.215 55.803 0.115 0.000 0.844 148 Q CB -0.487 28.300 28.738 0.082 0.000 0.898 148 Q HN 0.288 nan 8.270 nan 0.000 0.426 152 D N 1.984 122.417 120.400 0.055 0.000 2.104 152 D HA -0.100 4.540 4.640 0.001 0.000 0.194 152 D C 1.915 178.231 176.300 0.026 0.000 0.994 152 D CA 1.585 55.608 54.000 0.038 0.000 0.830 152 D CB -0.326 40.495 40.800 0.035 0.000 0.959 152 D HN 0.593 nan 8.370 nan 0.000 0.452 153 Q N -0.017 119.796 119.800 0.022 0.000 2.050 153 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 153 Q C 2.576 178.574 176.000 -0.004 0.000 0.980 153 Q CA 0.737 56.541 55.803 0.002 0.000 0.840 153 Q CB -0.142 28.590 28.738 -0.011 0.000 0.898 153 Q HN 0.298 nan 8.270 nan 0.000 0.424 154 L N 0.527 121.752 121.223 0.004 0.000 2.127 154 L HA -0.250 4.090 4.340 0.001 0.000 0.211 154 L C 2.388 179.269 176.870 0.019 0.000 1.089 154 L CA 1.188 56.032 54.840 0.008 0.000 0.757 154 L CB -0.387 41.695 42.059 0.038 0.000 0.899 154 L HN 0.315 nan 8.230 nan 0.000 0.434 155 Q N -0.396 119.419 119.800 0.025 0.000 2.170 155 Q HA -0.184 4.157 4.340 0.001 0.000 0.203 155 Q C 2.297 178.306 176.000 0.014 0.000 0.976 155 Q CA 1.825 57.641 55.803 0.022 0.000 0.858 155 Q CB -0.112 28.640 28.738 0.024 0.000 0.907 155 Q HN 0.607 nan 8.270 nan 0.000 0.433 156 S N -0.806 114.899 115.700 0.009 0.000 2.562 156 S HA 0.009 4.480 4.470 0.001 0.000 0.221 156 S C 0.666 175.267 174.600 0.000 0.000 0.975 156 S CA -0.083 58.120 58.200 0.004 0.000 0.918 156 S CB 0.219 63.420 63.200 0.002 0.000 0.772 156 S HN 0.212 nan 8.310 nan 0.000 0.531 157 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 157 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 157 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 157 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481