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 3gxr_1_C DATA FIRST_RESID 3 DATA SEQUENCE VGYGDITQVE TSGASSKTSR QDKLEYDGVR ASHTMAQTDA GRMEKYKSFI DATA SEQUENCE NNVAKKHVVD PAVIAAIISR ESRAGNXXXX XXXXXXXXXY NGFGLMQVDK DATA SEQUENCE RYHEPRGAWN SEEHIDQATG ILVNFIQLIQ KKFPSWSTEQ QLKGAIAAYN DATA SEQUENCE TGDGRVESYE SVDSRTTGKD YSNDVVARAQ WYKKNGF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.025 0.000 1.182 3 V CA 0.000 62.318 62.300 0.029 0.000 1.235 3 V CB 0.000 31.839 31.823 0.026 0.000 1.184 4 G N 2.794 111.631 108.800 0.063 0.000 2.627 4 G HA2 -0.221 3.739 3.960 0.001 0.000 0.400 4 G HA3 -0.221 3.739 3.960 0.001 0.000 0.400 4 G C 0.343 175.128 174.900 -0.192 0.000 1.334 4 G CA 2.656 47.826 45.100 0.117 0.000 0.960 4 G HN 1.970 nan 8.290 nan 0.000 0.533 5 Y N -2.764 117.573 120.300 0.061 0.000 4.805 5 Y HA -0.178 4.372 4.550 0.000 0.000 0.294 5 Y C 1.963 177.911 175.900 0.081 0.000 0.867 5 Y CA 1.710 59.854 58.100 0.073 0.000 1.623 5 Y CB -1.931 36.575 38.460 0.076 0.000 0.975 5 Y HN 1.296 nan 8.280 nan 0.000 0.440 6 G N -0.810 108.109 108.800 0.198 0.000 2.542 6 G HA2 0.291 4.251 3.960 0.001 0.000 0.208 6 G HA3 0.291 4.251 3.960 0.001 0.000 0.208 6 G C -0.651 174.315 174.900 0.110 0.000 1.976 6 G CA 0.575 45.752 45.100 0.127 0.000 0.722 6 G HN 0.098 nan 8.290 nan 0.000 0.798 7 D N 0.608 121.059 120.400 0.085 0.000 2.428 7 D HA 0.248 4.889 4.640 0.001 0.000 0.221 7 D C 1.059 177.404 176.300 0.075 0.000 1.123 7 D CA -0.665 53.377 54.000 0.070 0.000 0.869 7 D CB 1.281 42.111 40.800 0.051 0.000 1.032 7 D HN 0.016 nan 8.370 nan 0.000 0.506 8 I N 3.458 124.077 120.570 0.081 0.000 2.454 8 I HA -0.215 3.955 4.170 0.001 0.000 0.254 8 I C 2.208 178.368 176.117 0.072 0.000 1.156 8 I CA 1.626 62.975 61.300 0.082 0.000 1.433 8 I CB -0.151 37.901 38.000 0.087 0.000 1.082 8 I HN 0.554 nan 8.210 nan 0.000 0.432 9 T N -2.371 112.220 114.554 0.061 0.000 3.072 9 T HA -0.077 4.273 4.350 0.001 0.000 0.266 9 T C 1.451 176.180 174.700 0.048 0.000 1.127 9 T CA 0.793 62.924 62.100 0.052 0.000 1.107 9 T CB -0.167 68.725 68.868 0.039 0.000 0.910 9 T HN 0.353 nan 8.240 nan 0.000 0.513 10 Q N 0.637 120.466 119.800 0.048 0.000 2.179 10 Q HA 0.353 4.693 4.340 0.001 0.000 0.213 10 Q C -0.127 175.899 176.000 0.042 0.000 0.833 10 Q CA -0.063 55.763 55.803 0.038 0.000 0.990 10 Q CB 1.101 29.857 28.738 0.031 0.000 1.132 10 Q HN 0.424 nan 8.270 nan 0.000 0.493 11 V N 2.579 122.528 119.914 0.058 0.000 2.530 11 V HA 0.087 4.207 4.120 0.001 0.000 0.282 11 V C 0.627 176.761 176.094 0.065 0.000 1.048 11 V CA -0.282 62.059 62.300 0.069 0.000 0.997 11 V CB 1.286 33.160 31.823 0.086 0.000 0.987 11 V HN 0.081 nan 8.190 nan 0.000 0.477 12 E N 2.351 122.597 120.200 0.076 0.000 2.331 12 E HA 0.452 4.802 4.350 0.001 0.000 0.272 12 E C -0.068 176.561 176.600 0.048 0.000 1.036 12 E CA -0.044 56.394 56.400 0.063 0.000 0.864 12 E CB 1.781 31.522 29.700 0.067 0.000 1.035 12 E HN 0.714 nan 8.360 nan 0.000 0.408 13 T N -0.616 113.951 114.554 0.022 0.000 2.993 13 T HA 0.204 4.555 4.350 0.001 0.000 0.312 13 T C 0.238 174.927 174.700 -0.019 0.000 1.115 13 T CA -0.531 61.568 62.100 -0.001 0.000 1.027 13 T CB 0.786 69.662 68.868 0.013 0.000 1.116 13 T HN 0.321 nan 8.240 nan 0.000 0.464 14 S N 2.367 118.045 115.700 -0.037 0.000 2.577 14 S HA 0.540 5.010 4.470 0.001 0.000 0.219 14 S C 1.428 176.003 174.600 -0.042 0.000 0.962 14 S CA 0.360 58.536 58.200 -0.040 0.000 0.921 14 S CB -0.641 62.531 63.200 -0.047 0.000 0.789 14 S HN 1.825 nan 8.310 nan 0.000 0.497 15 G N 1.700 110.477 108.800 -0.039 0.000 2.569 15 G HA2 0.043 4.004 3.960 0.001 0.000 0.259 15 G HA3 0.043 4.004 3.960 0.001 0.000 0.259 15 G C 0.118 174.993 174.900 -0.043 0.000 1.263 15 G CA -0.396 44.679 45.100 -0.042 0.000 0.928 15 G HN 1.455 nan 8.290 nan 0.000 0.572 16 A N -0.200 122.593 122.820 -0.045 0.000 2.340 16 A HA 0.758 5.078 4.320 0.001 0.000 0.268 16 A C 1.057 178.616 177.584 -0.041 0.000 1.100 16 A CA 1.113 53.120 52.037 -0.049 0.000 0.803 16 A CB 0.380 19.343 19.000 -0.062 0.000 1.043 16 A HN 2.433 nan 8.150 nan 0.000 0.488 17 S N 1.356 117.034 115.700 -0.036 0.000 2.624 17 S HA 0.229 4.700 4.470 0.001 0.000 0.263 17 S C 1.122 175.697 174.600 -0.042 0.000 1.287 17 S CA 0.194 58.374 58.200 -0.032 0.000 0.990 17 S CB 0.973 64.160 63.200 -0.023 0.000 0.950 17 S HN 0.652 nan 8.310 nan 0.000 0.561 18 S N 0.523 116.200 115.700 -0.037 0.000 2.382 18 S HA -0.112 4.358 4.470 0.001 0.000 0.228 18 S C 1.821 176.392 174.600 -0.049 0.000 1.027 18 S CA 1.456 59.628 58.200 -0.046 0.000 0.991 18 S CB -0.555 62.624 63.200 -0.034 0.000 0.823 18 S HN 0.813 nan 8.310 nan 0.000 0.469 19 K N 0.673 121.052 120.400 -0.035 0.000 2.009 19 K HA -0.157 4.164 4.320 0.001 0.000 0.210 19 K C 2.425 179.002 176.600 -0.037 0.000 1.049 19 K CA 1.908 58.177 56.287 -0.031 0.000 0.929 19 K CB -0.555 31.934 32.500 -0.019 0.000 0.714 19 K HN 0.404 nan 8.250 nan 0.000 0.440 20 T N -0.569 113.963 114.554 -0.037 0.000 2.777 20 T HA -0.113 4.237 4.350 0.001 0.000 0.266 20 T C 1.998 176.656 174.700 -0.070 0.000 1.040 20 T CA 2.020 64.094 62.100 -0.042 0.000 1.141 20 T CB -0.509 68.341 68.868 -0.029 0.000 0.868 20 T HN 0.452 nan 8.240 nan 0.000 0.444 21 S N 1.212 116.856 115.700 -0.094 0.000 2.419 21 S HA -0.096 4.374 4.470 0.001 0.000 0.235 21 S C 2.188 176.702 174.600 -0.144 0.000 1.019 21 S CA 0.730 58.842 58.200 -0.147 0.000 0.982 21 S CB -0.731 62.345 63.200 -0.206 0.000 0.789 21 S HN 0.594 nan 8.310 nan 0.000 0.490 22 R N 1.078 121.516 120.500 -0.104 0.000 2.249 22 R HA -0.066 4.274 4.340 0.001 0.000 0.230 22 R C 2.554 178.810 176.300 -0.072 0.000 1.121 22 R CA 1.361 57.409 56.100 -0.086 0.000 0.997 22 R CB -0.352 29.912 30.300 -0.061 0.000 0.867 22 R HN 0.664 nan 8.270 nan 0.000 0.465 23 Q N 0.086 119.845 119.800 -0.068 0.000 2.096 23 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 23 Q C 0.782 176.745 176.000 -0.061 0.000 0.982 23 Q CA 1.439 57.210 55.803 -0.054 0.000 0.850 23 Q CB 0.028 28.738 28.738 -0.046 0.000 0.901 23 Q HN 0.236 nan 8.270 nan 0.000 0.422 24 D N -0.500 119.849 120.400 -0.085 0.000 2.328 24 D HA 0.015 4.655 4.640 0.001 0.000 0.221 24 D C -0.366 175.878 176.300 -0.093 0.000 1.072 24 D CA 0.123 54.071 54.000 -0.087 0.000 0.850 24 D CB 0.382 41.116 40.800 -0.111 0.000 0.922 24 D HN -0.008 nan 8.370 nan 0.000 0.516 25 K N -0.253 120.091 120.400 -0.092 0.000 3.129 25 K HA -0.187 4.134 4.320 0.001 0.000 0.273 25 K C -0.498 176.029 176.600 -0.122 0.000 1.123 25 K CA 0.297 56.533 56.287 -0.086 0.000 0.800 25 K CB -1.834 30.633 32.500 -0.055 0.000 1.238 25 K HN 0.189 nan 8.250 nan 0.000 0.492 26 L N 1.549 122.649 121.223 -0.206 0.000 2.397 26 L HA 0.073 4.413 4.340 0.001 0.000 0.271 26 L C 1.637 178.333 176.870 -0.290 0.000 1.148 26 L CA 0.609 55.231 54.840 -0.363 0.000 0.825 26 L CB 0.498 42.163 42.059 -0.656 0.000 1.117 26 L HN 0.043 nan 8.230 nan 0.000 0.456 27 E N 2.930 123.003 120.200 -0.212 0.000 2.419 27 E HA 0.088 4.439 4.350 0.001 0.000 0.190 27 E C -0.858 175.765 176.600 0.038 0.000 1.040 27 E CA 0.146 56.516 56.400 -0.049 0.000 0.900 27 E CB 0.006 29.735 29.700 0.049 0.000 1.054 27 E HN 0.598 nan 8.360 nan 0.000 0.462 28 Y N -1.019 119.264 120.300 -0.029 0.000 2.644 28 Y HA 0.562 5.112 4.550 0.001 0.000 0.338 28 Y C -0.313 175.563 175.900 -0.039 0.000 1.119 28 Y CA -1.529 56.551 58.100 -0.033 0.000 1.060 28 Y CB 0.864 39.304 38.460 -0.034 0.000 1.294 28 Y HN -0.246 nan 8.280 nan 0.000 0.472 29 D N -0.399 120.063 120.400 0.104 0.000 2.784 29 D HA 0.684 5.325 4.640 0.001 0.000 0.256 29 D C 0.657 176.996 176.300 0.064 0.000 1.129 29 D CA -0.206 53.801 54.000 0.013 0.000 1.102 29 D CB 0.818 41.609 40.800 -0.016 0.000 1.330 29 D HN 1.304 nan 8.370 nan 0.000 0.626 30 G N -1.201 107.602 108.800 0.004 0.000 2.562 30 G HA2 -0.249 3.711 3.960 0.001 0.000 0.250 30 G HA3 -0.249 3.711 3.960 0.001 0.000 0.250 30 G C 0.946 175.822 174.900 -0.039 0.000 1.269 30 G CA 0.513 45.604 45.100 -0.014 0.000 0.919 30 G HN 0.930 nan 8.290 nan 0.000 0.574 31 V N 1.137 121.000 119.914 -0.085 0.000 2.343 31 V HA -0.192 3.928 4.120 0.001 0.000 0.247 31 V C 3.059 178.976 176.094 -0.294 0.000 1.051 31 V CA 3.090 65.270 62.300 -0.201 0.000 1.036 31 V CB -0.741 30.939 31.823 -0.238 0.000 0.654 31 V HN 0.651 nan 8.190 nan 0.000 0.451 32 R N 0.285 120.695 120.500 -0.150 0.000 2.083 32 R HA -0.184 4.156 4.340 0.001 0.000 0.237 32 R C 2.459 178.866 176.300 0.179 0.000 1.137 32 R CA 1.644 57.727 56.100 -0.029 0.000 0.951 32 R CB -0.706 29.569 30.300 -0.041 0.000 0.851 32 R HN 0.542 nan 8.270 nan 0.000 0.434 33 A N 0.737 123.680 122.820 0.205 0.000 1.877 33 A HA -0.176 4.145 4.320 0.001 0.000 0.216 33 A C 2.262 179.831 177.584 -0.024 0.000 1.186 33 A CA 1.878 53.939 52.037 0.041 0.000 0.620 33 A CB -0.591 18.345 19.000 -0.108 0.000 0.822 33 A HN 0.262 nan 8.150 nan 0.000 0.443 34 S N -0.838 114.845 115.700 -0.029 0.000 2.365 34 S HA -0.223 4.248 4.470 0.001 0.000 0.225 34 S C 1.780 176.377 174.600 -0.004 0.000 1.039 34 S CA 1.584 59.770 58.200 -0.023 0.000 1.033 34 S CB -0.687 62.519 63.200 0.010 0.000 0.887 34 S HN 0.783 nan 8.310 nan 0.000 0.447 35 H N 0.248 119.242 119.070 -0.127 0.000 2.353 35 H HA -0.058 4.498 4.556 0.001 0.000 0.300 35 H C 2.383 177.384 175.328 -0.546 0.000 1.090 35 H CA 1.402 57.270 56.048 -0.300 0.000 1.327 35 H CB -0.155 29.593 29.762 -0.022 0.000 1.383 35 H HN 0.319 nan 8.280 nan 0.000 0.508 36 T N 0.832 115.311 114.554 -0.125 0.000 2.746 36 T HA -0.165 4.185 4.350 0.001 0.000 0.267 36 T C 2.130 176.675 174.700 -0.258 0.000 1.039 36 T CA 1.208 63.212 62.100 -0.161 0.000 1.142 36 T CB -0.150 68.734 68.868 0.026 0.000 0.866 36 T HN 0.281 nan 8.240 nan 0.000 0.444 37 M N 0.779 120.252 119.600 -0.212 0.000 2.132 37 M HA -0.020 4.460 4.480 0.001 0.000 0.263 37 M C 2.827 178.978 176.300 -0.248 0.000 1.065 37 M CA 1.434 56.622 55.300 -0.186 0.000 1.122 37 M CB -0.468 32.055 32.600 -0.129 0.000 1.365 37 M HN 0.295 nan 8.290 nan 0.000 0.411 38 A N 0.008 122.591 122.820 -0.395 0.000 1.865 38 A HA -0.268 4.052 4.320 0.001 0.000 0.217 38 A C 2.017 179.098 177.584 -0.837 0.000 1.191 38 A CA 2.017 53.696 52.037 -0.597 0.000 0.623 38 A CB -0.967 17.487 19.000 -0.909 0.000 0.826 38 A HN 0.568 nan 8.150 nan 0.000 0.444 39 Q N -1.022 117.998 119.800 -1.301 0.000 2.112 39 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 39 Q C 2.080 177.872 176.000 -0.347 0.000 0.987 39 Q CA 2.281 57.452 55.803 -1.053 0.000 0.858 39 Q CB -0.365 27.889 28.738 -0.806 0.000 0.905 39 Q HN 0.627 nan 8.270 nan 0.000 0.420 40 T N 0.899 115.301 114.554 -0.252 0.000 2.759 40 T HA -0.143 4.208 4.350 0.001 0.000 0.269 40 T C 0.758 175.439 174.700 -0.031 0.000 1.042 40 T CA 1.578 63.616 62.100 -0.103 0.000 1.140 40 T CB -0.167 68.646 68.868 -0.092 0.000 0.864 40 T HN 0.355 nan 8.240 nan 0.000 0.455 41 D N 0.326 120.719 120.400 -0.011 0.000 2.360 41 D HA 0.311 4.951 4.640 0.001 0.000 0.210 41 D C 2.068 178.469 176.300 0.169 0.000 1.047 41 D CA 0.316 54.368 54.000 0.086 0.000 0.854 41 D CB -0.206 40.662 40.800 0.113 0.000 0.936 41 D HN 0.343 nan 8.370 nan 0.000 0.514 42 A N 0.918 123.862 122.820 0.206 0.000 1.940 42 A HA -0.077 4.243 4.320 0.001 0.000 0.219 42 A C 2.298 180.033 177.584 0.253 0.000 1.176 42 A CA 2.010 54.267 52.037 0.367 0.000 0.631 42 A CB -0.958 18.321 19.000 0.465 0.000 0.814 42 A HN 0.300 nan 8.150 nan 0.000 0.446 43 G N -0.760 108.133 108.800 0.156 0.000 2.404 43 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 43 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 43 G C 1.766 176.709 174.900 0.072 0.000 1.174 43 G CA 0.806 45.968 45.100 0.103 0.000 0.780 43 G HN 0.550 nan 8.290 nan 0.000 0.537 44 R N -1.026 119.522 120.500 0.080 0.000 2.115 44 R HA 0.071 4.411 4.340 0.001 0.000 0.230 44 R C 2.443 178.778 176.300 0.058 0.000 1.111 44 R CA 1.177 57.314 56.100 0.062 0.000 0.976 44 R CB -0.273 30.098 30.300 0.118 0.000 0.870 44 R HN 0.321 nan 8.270 nan 0.000 0.445 45 M N 1.214 120.897 119.600 0.138 0.000 2.296 45 M HA -0.112 4.368 4.480 0.001 0.000 0.265 45 M C 1.335 177.734 176.300 0.166 0.000 1.064 45 M CA 1.651 57.062 55.300 0.185 0.000 1.109 45 M CB 0.094 32.756 32.600 0.103 0.000 1.396 45 M HN 0.040 nan 8.290 nan 0.000 0.430 46 E N -0.518 119.744 120.200 0.103 0.000 2.130 46 E HA -0.282 4.069 4.350 0.001 0.000 0.196 46 E C 1.911 178.430 176.600 -0.136 0.000 0.998 46 E CA 1.373 57.787 56.400 0.023 0.000 0.806 46 E CB -0.352 29.346 29.700 -0.003 0.000 0.738 46 E HN 0.523 nan 8.360 nan 0.000 0.459 47 K N 0.223 120.434 120.400 -0.314 0.000 2.152 47 K HA -0.178 4.142 4.320 0.001 0.000 0.206 47 K C 0.889 177.066 176.600 -0.706 0.000 1.048 47 K CA 1.274 57.211 56.287 -0.583 0.000 0.933 47 K CB 0.043 32.018 32.500 -0.875 0.000 0.721 47 K HN 0.190 nan 8.250 nan 0.000 0.447 48 Y N -0.011 120.193 120.300 -0.160 0.000 2.458 48 Y HA 0.188 4.738 4.550 0.000 0.000 0.256 48 Y C 1.677 177.523 175.900 -0.092 0.000 1.159 48 Y CA -0.271 57.705 58.100 -0.206 0.000 1.261 48 Y CB 0.141 38.591 38.460 -0.017 0.000 1.119 48 Y HN -0.052 nan 8.280 nan 0.000 0.524 49 K N 0.296 120.727 120.400 0.052 0.000 2.063 49 K HA -0.178 4.143 4.320 0.001 0.000 0.208 49 K C 1.994 178.616 176.600 0.036 0.000 1.048 49 K CA 1.755 58.095 56.287 0.088 0.000 0.928 49 K CB -0.019 32.417 32.500 -0.106 0.000 0.713 49 K HN 0.202 nan 8.250 nan 0.000 0.442 50 S N 0.444 116.108 115.700 -0.061 0.000 2.356 50 S HA -0.109 4.362 4.470 0.001 0.000 0.223 50 S C 1.680 176.396 174.600 0.194 0.000 1.032 50 S CA 1.240 59.446 58.200 0.011 0.000 1.005 50 S CB -0.352 62.821 63.200 -0.044 0.000 0.867 50 S HN 0.221 nan 8.310 nan 0.000 0.449 51 F N 1.677 121.685 119.950 0.097 0.000 2.065 51 F HA -0.107 4.421 4.527 0.002 0.000 0.298 51 F C 2.183 178.040 175.800 0.096 0.000 1.112 51 F CA 0.237 58.294 58.000 0.095 0.000 1.212 51 F CB -1.478 37.591 39.000 0.115 0.000 0.975 51 F HN 0.160 nan 8.300 nan 0.000 0.476 52 I N 0.089 120.853 120.570 0.324 0.000 2.208 52 I HA -0.353 3.817 4.170 0.001 0.000 0.245 52 I C 2.178 178.411 176.117 0.193 0.000 1.097 52 I CA 1.407 62.846 61.300 0.232 0.000 1.363 52 I CB -0.521 37.635 38.000 0.260 0.000 1.051 52 I HN 0.131 nan 8.210 nan 0.000 0.413 53 N N 0.881 119.686 118.700 0.175 0.000 2.142 53 N HA -0.136 4.605 4.740 0.001 0.000 0.186 53 N C 1.506 177.084 175.510 0.113 0.000 1.023 53 N CA 1.337 54.462 53.050 0.124 0.000 0.852 53 N CB -0.683 37.848 38.487 0.072 0.000 0.998 53 N HN 0.479 nan 8.380 nan 0.000 0.424 54 N N 0.196 118.972 118.700 0.127 0.000 2.043 54 N HA -0.115 4.626 4.740 0.001 0.000 0.193 54 N C 1.689 177.259 175.510 0.101 0.000 1.037 54 N CA 1.145 54.260 53.050 0.107 0.000 0.851 54 N CB -0.015 38.547 38.487 0.126 0.000 1.027 54 N HN -0.045 nan 8.380 nan 0.000 0.422 55 V N 1.397 121.390 119.914 0.132 0.000 2.358 55 V HA -0.198 3.922 4.120 0.001 0.000 0.246 55 V C 2.378 178.584 176.094 0.187 0.000 1.047 55 V CA 1.757 64.155 62.300 0.163 0.000 1.035 55 V CB -0.910 31.011 31.823 0.164 0.000 0.658 55 V HN 0.343 nan 8.190 nan 0.000 0.452 56 A N 1.541 124.453 122.820 0.152 0.000 1.873 56 A HA -0.331 3.989 4.320 0.001 0.000 0.218 56 A C 2.264 179.925 177.584 0.129 0.000 1.193 56 A CA 2.709 54.833 52.037 0.145 0.000 0.629 56 A CB -0.588 18.490 19.000 0.129 0.000 0.826 56 A HN 0.752 nan 8.150 nan 0.000 0.447 57 K N 0.021 120.477 120.400 0.093 0.000 2.097 57 K HA -0.154 4.166 4.320 0.001 0.000 0.206 57 K C 2.002 178.623 176.600 0.035 0.000 1.049 57 K CA 1.713 58.035 56.287 0.060 0.000 0.933 57 K CB -0.310 32.215 32.500 0.042 0.000 0.717 57 K HN 0.450 nan 8.250 nan 0.000 0.442 58 K N 0.312 120.719 120.400 0.012 0.000 2.097 58 K HA -0.168 4.153 4.320 0.001 0.000 0.206 58 K C 1.426 177.917 176.600 -0.182 0.000 1.049 58 K CA 1.417 57.641 56.287 -0.105 0.000 0.933 58 K CB -0.045 32.355 32.500 -0.167 0.000 0.717 58 K HN 0.387 nan 8.250 nan 0.000 0.442 59 H N -0.229 118.885 119.070 0.073 0.000 2.551 59 H HA 0.102 4.658 4.556 0.000 0.000 0.271 59 H C 0.087 175.528 175.328 0.187 0.000 0.984 59 H CA 0.783 56.898 56.048 0.112 0.000 1.164 59 H CB 0.567 30.383 29.762 0.090 0.000 1.437 59 H HN -0.009 nan 8.280 nan 0.000 0.550 60 V N 0.979 121.015 119.914 0.203 0.000 5.820 60 V HA -0.220 3.901 4.120 0.001 0.000 0.300 60 V C 0.031 176.283 176.094 0.263 0.000 0.585 60 V CA 0.333 62.724 62.300 0.153 0.000 0.629 60 V CB -2.860 28.977 31.823 0.023 0.000 0.291 60 V HN 0.022 nan 8.190 nan 0.000 0.887 61 V N 0.304 120.372 119.914 0.255 0.000 2.680 61 V HA 0.491 4.612 4.120 0.001 0.000 0.309 61 V C 0.284 176.473 176.094 0.158 0.000 1.052 61 V CA -0.584 61.861 62.300 0.242 0.000 0.908 61 V CB 2.092 34.021 31.823 0.177 0.000 1.001 61 V HN 0.585 nan 8.190 nan 0.000 0.431 62 D N 5.740 126.224 120.400 0.141 0.000 2.417 62 D HA 0.106 4.747 4.640 0.001 0.000 0.250 62 D C -1.443 174.924 176.300 0.112 0.000 1.166 62 D CA -1.371 52.699 54.000 0.118 0.000 0.881 62 D CB 2.056 42.922 40.800 0.111 0.000 1.164 62 D HN 0.221 nan 8.370 nan 0.000 0.467 63 P HA -0.145 nan 4.420 nan 0.000 0.219 63 P C 0.945 178.320 177.300 0.124 0.000 1.146 63 P CA 1.021 64.218 63.100 0.161 0.000 0.808 63 P CB 0.106 31.952 31.700 0.243 0.000 0.779 64 A N -0.312 122.599 122.820 0.151 0.000 1.972 64 A HA -0.112 4.209 4.320 0.001 0.000 0.219 64 A C 2.393 179.993 177.584 0.027 0.000 1.169 64 A CA 1.553 53.655 52.037 0.108 0.000 0.635 64 A CB -1.537 17.581 19.000 0.196 0.000 0.810 64 A HN 0.087 nan 8.150 nan 0.000 0.446 65 V N 0.039 119.974 119.914 0.035 0.000 2.453 65 V HA -0.202 3.918 4.120 0.001 0.000 0.247 65 V C 2.365 178.419 176.094 -0.066 0.000 1.048 65 V CA 1.725 64.027 62.300 0.004 0.000 1.049 65 V CB -0.566 31.269 31.823 0.020 0.000 0.672 65 V HN 0.573 nan 8.190 nan 0.000 0.457 66 I N 0.603 121.130 120.570 -0.072 0.000 2.142 66 I HA -0.226 3.945 4.170 0.001 0.000 0.240 66 I C 2.743 178.749 176.117 -0.185 0.000 1.078 66 I CA 1.512 62.745 61.300 -0.112 0.000 1.343 66 I CB -0.721 37.249 38.000 -0.051 0.000 1.046 66 I HN 0.274 nan 8.210 nan 0.000 0.405 67 A N 0.966 123.597 122.820 -0.315 0.000 1.892 67 A HA -0.272 4.048 4.320 0.001 0.000 0.218 67 A C 2.540 179.864 177.584 -0.432 0.000 1.188 67 A CA 2.340 53.994 52.037 -0.638 0.000 0.631 67 A CB -0.995 17.138 19.000 -1.445 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.447 68 A N -0.398 122.316 122.820 -0.176 0.000 1.902 68 A HA -0.060 4.261 4.320 0.001 0.000 0.217 68 A C 2.133 179.689 177.584 -0.046 0.000 1.181 68 A CA 1.526 53.590 52.037 0.046 0.000 0.623 68 A CB -0.576 18.478 19.000 0.089 0.000 0.818 68 A HN 0.518 nan 8.150 nan 0.000 0.443 69 I N -0.326 120.183 120.570 -0.101 0.000 2.252 69 I HA -0.239 3.932 4.170 0.001 0.000 0.245 69 I C 2.231 178.331 176.117 -0.029 0.000 1.102 69 I CA 1.148 62.393 61.300 -0.092 0.000 1.385 69 I CB -0.324 37.566 38.000 -0.183 0.000 1.064 69 I HN 0.297 nan 8.210 nan 0.000 0.414 70 I N 0.068 120.602 120.570 -0.061 0.000 2.194 70 I HA -0.362 3.808 4.170 0.001 0.000 0.246 70 I C 2.786 178.904 176.117 0.002 0.000 1.093 70 I CA 1.685 62.968 61.300 -0.029 0.000 1.355 70 I CB -0.431 37.518 38.000 -0.086 0.000 1.046 70 I HN 0.251 nan 8.210 nan 0.000 0.413 71 S N 0.666 116.361 115.700 -0.007 0.000 2.368 71 S HA -0.238 4.232 4.470 0.001 0.000 0.225 71 S C 2.224 176.840 174.600 0.027 0.000 1.030 71 S CA 1.580 59.810 58.200 0.049 0.000 0.999 71 S CB -0.168 63.128 63.200 0.160 0.000 0.844 71 S HN 0.288 nan 8.310 nan 0.000 0.459 72 R N 1.213 121.710 120.500 -0.004 0.000 2.075 72 R HA 0.076 4.416 4.340 0.001 0.000 0.232 72 R C 2.159 178.489 176.300 0.049 0.000 1.126 72 R CA 1.803 57.885 56.100 -0.030 0.000 0.963 72 R CB -0.676 29.522 30.300 -0.172 0.000 0.858 72 R HN 0.338 nan 8.270 nan 0.000 0.435 73 E N -0.404 119.852 120.200 0.093 0.000 2.076 73 E HA -0.017 4.333 4.350 0.001 0.000 0.190 73 E C 1.123 177.781 176.600 0.096 0.000 0.979 73 E CA 1.669 58.158 56.400 0.148 0.000 0.807 73 E CB 0.152 29.974 29.700 0.203 0.000 0.761 73 E HN 0.473 nan 8.360 nan 0.000 0.454 74 S N -0.960 114.787 115.700 0.077 0.000 2.893 74 S HA 0.194 4.664 4.470 0.001 0.000 0.258 74 S C 0.151 174.790 174.600 0.065 0.000 1.034 74 S CA -0.529 57.709 58.200 0.063 0.000 1.167 74 S CB 0.599 63.848 63.200 0.081 0.000 1.137 74 S HN -0.026 nan 8.310 nan 0.000 0.650 75 R N 1.346 121.881 120.500 0.058 0.000 3.516 75 R HA -0.202 4.138 4.340 0.001 0.000 0.271 75 R C 0.866 177.225 176.300 0.098 0.000 1.098 75 R CA 0.820 56.956 56.100 0.060 0.000 0.732 75 R CB -3.124 27.201 30.300 0.041 0.000 1.152 75 R HN 1.697 nan 8.270 nan 0.000 0.455 76 A N -2.227 120.661 122.820 0.113 0.000 2.822 76 A HA -0.067 4.254 4.320 0.001 0.000 0.287 76 A C 1.505 179.264 177.584 0.291 0.000 1.479 76 A CA 2.049 54.198 52.037 0.187 0.000 0.779 76 A CB -1.671 17.452 19.000 0.206 0.000 1.022 76 A HN 2.156 nan 8.150 nan 0.000 0.532 77 G N -2.187 106.763 108.800 0.250 0.000 2.184 77 G HA2 -0.172 3.788 3.960 0.001 0.000 0.206 77 G HA3 -0.172 3.788 3.960 0.001 0.000 0.206 77 G C 0.118 175.124 174.900 0.176 0.000 0.995 77 G CA 0.791 46.118 45.100 0.378 0.000 0.651 77 G HN 1.594 nan 8.290 nan 0.000 0.511 93 N N 1.356 119.991 118.700 -0.109 0.000 2.396 93 N HA 0.124 4.864 4.740 0.001 0.000 0.180 93 N C 1.247 176.804 175.510 0.078 0.000 1.028 93 N CA 0.740 53.770 53.050 -0.033 0.000 0.893 93 N CB 0.161 38.567 38.487 -0.135 0.000 0.967 93 N HN 0.495 nan 8.380 nan 0.000 0.440 94 G N 0.170 109.024 108.800 0.089 0.000 2.372 94 G HA2 0.396 4.357 3.960 0.001 0.000 0.283 94 G HA3 0.396 4.357 3.960 0.001 0.000 0.283 94 G C -1.394 173.632 174.900 0.211 0.000 1.177 94 G CA -0.367 44.815 45.100 0.136 0.000 0.842 94 G HN 0.147 nan 8.290 nan 0.000 0.503 95 F N 2.486 122.504 119.950 0.115 0.000 2.477 95 F HA 0.631 5.159 4.527 0.002 0.000 0.335 95 F C 0.530 176.391 175.800 0.103 0.000 1.130 95 F CA 0.540 58.604 58.000 0.107 0.000 0.948 95 F CB 1.441 40.515 39.000 0.124 0.000 1.154 95 F HN 1.210 nan 8.300 nan 0.000 0.439 96 G N 4.734 113.027 108.800 -0.845 0.000 2.728 96 G HA2 -0.243 3.717 3.960 0.001 0.000 0.294 96 G HA3 -0.243 3.717 3.960 0.001 0.000 0.294 96 G C 0.369 175.107 174.900 -0.270 0.000 1.342 96 G CA -0.407 44.096 45.100 -0.995 0.000 0.866 96 G HN 0.894 nan 8.290 nan 0.000 0.534 97 L N -0.457 120.674 121.223 -0.152 0.000 2.081 97 L HA -0.063 4.277 4.340 0.001 0.000 0.212 97 L C 2.785 179.782 176.870 0.211 0.000 1.080 97 L CA 2.251 57.158 54.840 0.110 0.000 0.754 97 L CB -0.264 41.773 42.059 -0.036 0.000 0.893 97 L HN 0.584 nan 8.230 nan 0.000 0.433 98 M N -1.509 118.370 119.600 0.465 0.000 2.356 98 M HA 0.108 4.588 4.480 0.001 0.000 0.262 98 M C -0.217 176.320 176.300 0.396 0.000 1.097 98 M CA -0.024 55.478 55.300 0.337 0.000 0.991 98 M CB 0.865 33.581 32.600 0.195 0.000 1.450 98 M HN 0.054 nan 8.290 nan 0.000 0.495 99 Q N 0.499 120.504 119.800 0.340 0.000 2.460 99 Q HA -0.123 4.217 4.340 0.001 0.000 0.311 99 Q C -0.686 175.462 176.000 0.246 0.000 1.396 99 Q CA 0.379 56.330 55.803 0.247 0.000 0.838 99 Q CB -2.175 26.671 28.738 0.180 0.000 1.140 99 Q HN 0.327 nan 8.270 nan 0.000 0.415 100 V N 1.397 121.522 119.914 0.351 0.000 2.644 100 V HA -0.083 4.037 4.120 0.001 0.000 0.305 100 V C 1.034 177.266 176.094 0.231 0.000 1.053 100 V CA 0.489 62.942 62.300 0.255 0.000 1.186 100 V CB 0.648 32.682 31.823 0.351 0.000 0.895 100 V HN 0.273 nan 8.190 nan 0.000 0.490 101 D N 4.881 125.395 120.400 0.190 0.000 2.344 101 D HA 0.064 4.704 4.640 0.001 0.000 0.253 101 D C 1.164 177.594 176.300 0.216 0.000 1.255 101 D CA -0.315 53.804 54.000 0.198 0.000 0.894 101 D CB 0.950 41.912 40.800 0.270 0.000 1.067 101 D HN 0.736 nan 8.370 nan 0.000 0.492 102 K N 2.717 123.196 120.400 0.132 0.000 2.525 102 K HA -0.006 4.314 4.320 0.001 0.000 0.192 102 K C 1.132 177.706 176.600 -0.043 0.000 1.029 102 K CA 0.420 56.756 56.287 0.082 0.000 1.029 102 K CB 0.240 32.793 32.500 0.088 0.000 0.814 102 K HN 0.129 nan 8.250 nan 0.000 0.503 103 R N -0.553 119.837 120.500 -0.183 0.000 2.276 103 R HA -0.010 4.331 4.340 0.001 0.000 0.203 103 R C 0.403 176.314 176.300 -0.648 0.000 1.017 103 R CA 0.906 56.723 56.100 -0.473 0.000 1.010 103 R CB -0.009 29.830 30.300 -0.769 0.000 0.900 103 R HN 0.323 nan 8.270 nan 0.000 0.469 104 Y N -2.089 118.147 120.300 -0.107 0.000 2.540 104 Y HA 0.312 4.862 4.550 0.000 0.000 0.257 104 Y C -0.060 175.413 175.900 -0.712 0.000 1.090 104 Y CA -0.509 57.378 58.100 -0.356 0.000 1.242 104 Y CB 0.756 38.992 38.460 -0.373 0.000 1.325 104 Y HN -0.063 nan 8.280 nan 0.000 0.544 105 H N -0.031 119.104 119.070 0.108 0.000 2.974 105 H HA 0.316 4.872 4.556 0.000 0.000 0.366 105 H C -0.929 174.412 175.328 0.023 0.000 1.155 105 H CA -0.947 55.140 56.048 0.065 0.000 1.186 105 H CB 1.641 31.451 29.762 0.079 0.000 1.799 105 H HN 0.127 nan 8.280 nan 0.000 0.541 106 E N 3.417 123.679 120.200 0.104 0.000 2.129 106 E HA 0.217 4.567 4.350 0.001 0.000 0.283 106 E C -2.312 174.289 176.600 0.002 0.000 1.080 106 E CA -1.731 54.683 56.400 0.024 0.000 0.867 106 E CB 0.623 30.325 29.700 0.005 0.000 1.056 106 E HN 0.187 nan 8.360 nan 0.000 0.404 107 P HA 0.055 nan 4.420 nan 0.000 0.271 107 P C -0.628 176.567 177.300 -0.174 0.000 1.216 107 P CA 0.109 63.096 63.100 -0.189 0.000 0.771 107 P CB 0.702 31.980 31.700 -0.703 0.000 0.864 108 R N 1.760 122.240 120.500 -0.034 0.000 2.711 108 R HA 0.701 5.041 4.340 0.001 0.000 0.284 108 R C 0.202 176.564 176.300 0.104 0.000 0.968 108 R CA -0.540 55.567 56.100 0.012 0.000 0.924 108 R CB 1.747 32.070 30.300 0.038 0.000 1.162 108 R HN 0.766 nan 8.270 nan 0.000 0.465 109 G N 0.732 109.582 108.800 0.083 0.000 2.829 109 G HA2 -0.100 3.860 3.960 0.001 0.000 0.628 109 G HA3 -0.100 3.860 3.960 0.001 0.000 0.628 109 G C -0.430 174.608 174.900 0.231 0.000 1.412 109 G CA -0.483 44.693 45.100 0.126 0.000 0.864 109 G HN 0.808 nan 8.290 nan 0.000 0.544 110 A N 0.775 123.694 122.820 0.165 0.000 2.425 110 A HA 0.457 4.777 4.320 0.001 0.000 0.242 110 A C 1.501 179.173 177.584 0.147 0.000 1.077 110 A CA 0.982 53.130 52.037 0.185 0.000 0.781 110 A CB -0.060 18.950 19.000 0.016 0.000 1.020 110 A HN 2.018 nan 8.150 nan 0.000 0.494 111 W N 2.223 123.521 121.300 -0.003 0.000 2.341 111 W HA -0.182 4.478 4.660 0.000 0.000 0.283 111 W C 0.312 176.550 176.519 -0.470 0.000 1.215 111 W CA 1.329 58.312 57.345 -0.602 0.000 1.211 111 W CB -0.611 28.470 29.460 -0.632 0.000 1.131 111 W HN 0.820 nan 8.180 nan 0.000 0.552 112 N N 1.262 119.275 118.700 -1.145 0.000 2.328 112 N HA 0.029 4.770 4.740 0.001 0.000 0.247 112 N C -0.282 175.022 175.510 -0.343 0.000 1.165 112 N CA 0.204 52.632 53.050 -1.036 0.000 0.873 112 N CB -0.476 36.991 38.487 -1.701 0.000 1.125 112 N HN 0.047 nan 8.380 nan 0.000 0.513 113 S N -1.246 114.327 115.700 -0.211 0.000 2.672 113 S HA 0.260 4.730 4.470 0.001 0.000 0.276 113 S C 0.943 175.342 174.600 -0.335 0.000 1.207 113 S CA -0.721 57.346 58.200 -0.220 0.000 1.002 113 S CB 2.179 65.298 63.200 -0.136 0.000 0.998 113 S HN 0.234 nan 8.310 nan 0.000 0.542 114 E N 0.681 120.375 120.200 -0.843 0.000 2.058 114 E HA -0.256 4.094 4.350 0.001 0.000 0.194 114 E C 1.859 178.324 176.600 -0.225 0.000 0.997 114 E CA 1.537 57.542 56.400 -0.659 0.000 0.801 114 E CB -0.222 28.981 29.700 -0.828 0.000 0.746 114 E HN 0.886 nan 8.360 nan 0.000 0.450 115 E N -0.698 119.403 120.200 -0.165 0.000 2.130 115 E HA -0.312 4.038 4.350 0.001 0.000 0.196 115 E C 1.974 178.596 176.600 0.036 0.000 0.998 115 E CA 1.718 58.094 56.400 -0.040 0.000 0.806 115 E CB -0.187 29.503 29.700 -0.017 0.000 0.738 115 E HN 0.411 nan 8.360 nan 0.000 0.459 116 H N 0.127 119.194 119.070 -0.006 0.000 2.333 116 H HA -0.027 4.529 4.556 0.000 0.000 0.302 116 H C 1.961 177.316 175.328 0.045 0.000 1.075 116 H CA 2.052 58.149 56.048 0.081 0.000 1.348 116 H CB -0.233 29.610 29.762 0.135 0.000 1.393 116 H HN 0.186 nan 8.280 nan 0.000 0.509 117 I N 0.619 121.101 120.570 -0.148 0.000 2.264 117 I HA -0.266 3.904 4.170 0.001 0.000 0.248 117 I C 2.236 178.271 176.117 -0.136 0.000 1.111 117 I CA 1.609 62.803 61.300 -0.178 0.000 1.382 117 I CB -0.347 37.645 38.000 -0.013 0.000 1.060 117 I HN 0.452 nan 8.210 nan 0.000 0.418 118 D N 0.797 121.164 120.400 -0.055 0.000 2.084 118 D HA -0.255 4.385 4.640 0.001 0.000 0.196 118 D C 2.133 178.431 176.300 -0.004 0.000 0.985 118 D CA 1.578 55.609 54.000 0.052 0.000 0.826 118 D CB -0.142 40.703 40.800 0.075 0.000 0.978 118 D HN 0.391 nan 8.370 nan 0.000 0.456 119 Q N 0.034 119.809 119.800 -0.042 0.000 2.061 119 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 119 Q C 2.075 177.990 176.000 -0.141 0.000 0.984 119 Q CA 2.062 57.828 55.803 -0.061 0.000 0.846 119 Q CB -0.266 28.461 28.738 -0.018 0.000 0.902 119 Q HN 0.267 nan 8.270 nan 0.000 0.421 120 A N -0.094 122.607 122.820 -0.199 0.000 1.933 120 A HA -0.165 4.155 4.320 0.001 0.000 0.218 120 A C 2.190 179.713 177.584 -0.101 0.000 1.175 120 A CA 1.951 53.920 52.037 -0.113 0.000 0.628 120 A CB -0.855 18.025 19.000 -0.199 0.000 0.814 120 A HN 0.518 nan 8.150 nan 0.000 0.444 121 T N -0.646 113.761 114.554 -0.245 0.000 2.942 121 T HA 0.077 4.427 4.350 0.001 0.000 0.265 121 T C 1.931 176.310 174.700 -0.535 0.000 1.062 121 T CA 0.984 62.877 62.100 -0.344 0.000 1.139 121 T CB -0.358 68.299 68.868 -0.351 0.000 0.883 121 T HN 0.563 nan 8.240 nan 0.000 0.468 122 G N 1.479 109.885 108.800 -0.656 0.000 2.422 122 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 122 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 122 G C 1.472 176.260 174.900 -0.185 0.000 1.146 122 G CA 0.457 45.311 45.100 -0.411 0.000 0.769 122 G HN 0.479 nan 8.290 nan 0.000 0.547 123 I N 0.004 120.483 120.570 -0.152 0.000 2.252 123 I HA -0.097 4.073 4.170 0.001 0.000 0.245 123 I C 2.535 178.688 176.117 0.059 0.000 1.102 123 I CA 0.437 61.658 61.300 -0.130 0.000 1.385 123 I CB -0.200 37.681 38.000 -0.199 0.000 1.064 123 I HN 0.167 nan 8.210 nan 0.000 0.414 124 L N 0.555 121.886 121.223 0.180 0.000 2.013 124 L HA -0.200 4.140 4.340 0.001 0.000 0.212 124 L C 2.464 179.357 176.870 0.038 0.000 1.073 124 L CA 1.851 56.821 54.840 0.217 0.000 0.753 124 L CB -0.537 41.489 42.059 -0.055 0.000 0.890 124 L HN -0.000 nan 8.230 nan 0.000 0.432 125 V N 0.503 120.347 119.914 -0.115 0.000 2.324 125 V HA -0.354 3.766 4.120 0.001 0.000 0.250 125 V C 2.430 178.445 176.094 -0.130 0.000 1.060 125 V CA 1.979 64.164 62.300 -0.190 0.000 1.042 125 V CB -1.074 30.681 31.823 -0.113 0.000 0.650 125 V HN 0.549 nan 8.190 nan 0.000 0.450 126 N N 0.128 118.751 118.700 -0.128 0.000 2.061 126 N HA -0.186 4.554 4.740 0.001 0.000 0.193 126 N C 1.608 177.007 175.510 -0.186 0.000 1.030 126 N CA 1.730 54.662 53.050 -0.197 0.000 0.856 126 N CB -0.650 37.629 38.487 -0.347 0.000 1.023 126 N HN 0.455 nan 8.380 nan 0.000 0.424 127 F N 1.086 121.026 119.950 -0.017 0.000 2.171 127 F HA 0.027 4.554 4.527 0.001 0.000 0.300 127 F C 2.227 178.020 175.800 -0.012 0.000 1.090 127 F CA 0.347 58.347 58.000 0.001 0.000 1.293 127 F CB -0.569 38.462 39.000 0.050 0.000 1.013 127 F HN -0.004 nan 8.300 nan 0.000 0.486 128 I N -0.361 120.274 120.570 0.108 0.000 2.179 128 I HA -0.331 3.839 4.170 0.001 0.000 0.242 128 I C 2.333 178.466 176.117 0.027 0.000 1.088 128 I CA 1.358 62.670 61.300 0.020 0.000 1.357 128 I CB -0.594 37.281 38.000 -0.209 0.000 1.051 128 I HN 0.174 nan 8.210 nan 0.000 0.409 129 Q N 0.485 120.280 119.800 -0.008 0.000 2.096 129 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 129 Q C 2.372 178.376 176.000 0.007 0.000 0.982 129 Q CA 1.474 57.285 55.803 0.012 0.000 0.850 129 Q CB -0.236 28.501 28.738 -0.001 0.000 0.901 129 Q HN 0.524 nan 8.270 nan 0.000 0.422 130 L N 0.112 121.340 121.223 0.008 0.000 2.017 130 L HA -0.196 4.145 4.340 0.001 0.000 0.208 130 L C 2.292 179.161 176.870 -0.001 0.000 1.073 130 L CA 0.673 55.514 54.840 0.002 0.000 0.745 130 L CB -0.395 41.688 42.059 0.040 0.000 0.894 130 L HN 0.290 nan 8.230 nan 0.000 0.432 131 I N -0.250 120.360 120.570 0.066 0.000 2.252 131 I HA -0.251 3.919 4.170 0.001 0.000 0.245 131 I C 2.598 178.719 176.117 0.007 0.000 1.102 131 I CA 1.405 62.748 61.300 0.071 0.000 1.385 131 I CB -1.083 37.023 38.000 0.176 0.000 1.064 131 I HN 0.423 nan 8.210 nan 0.000 0.414 132 Q N 0.416 120.238 119.800 0.037 0.000 2.152 132 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 132 Q C 2.117 178.095 176.000 -0.037 0.000 0.985 132 Q CA 1.276 57.097 55.803 0.032 0.000 0.863 132 Q CB -0.075 28.707 28.738 0.073 0.000 0.904 132 Q HN 0.414 nan 8.270 nan 0.000 0.422 133 K N 0.790 121.148 120.400 -0.069 0.000 2.116 133 K HA -0.063 4.258 4.320 0.001 0.000 0.203 133 K C 1.837 178.311 176.600 -0.210 0.000 1.052 133 K CA 0.788 57.011 56.287 -0.107 0.000 0.952 133 K CB -0.132 32.316 32.500 -0.087 0.000 0.729 133 K HN 0.111 nan 8.250 nan 0.000 0.446 134 K N -0.294 119.910 120.400 -0.328 0.000 2.155 134 K HA -0.035 4.285 4.320 0.001 0.000 0.203 134 K C -0.147 175.888 176.600 -0.941 0.000 1.052 134 K CA 0.864 56.766 56.287 -0.640 0.000 0.948 134 K CB 0.209 32.218 32.500 -0.819 0.000 0.728 134 K HN -0.064 nan 8.250 nan 0.000 0.448 135 F N 0.938 120.621 119.950 -0.445 0.000 2.523 135 F HA 0.287 4.815 4.527 0.001 0.000 0.322 135 F C -1.939 173.614 175.800 -0.412 0.000 1.361 135 F CA -2.365 55.203 58.000 -0.720 0.000 1.151 135 F CB 1.563 39.420 39.000 -1.905 0.000 1.391 135 F HN -0.012 nan 8.300 nan 0.000 0.566 136 P HA -0.115 nan 4.420 nan 0.000 0.226 136 P C 1.324 178.673 177.300 0.082 0.000 1.153 136 P CA 1.098 64.197 63.100 -0.003 0.000 0.777 136 P CB 0.222 31.912 31.700 -0.017 0.000 0.794 137 S N -3.462 112.321 115.700 0.139 0.000 2.528 137 S HA 0.014 4.484 4.470 0.001 0.000 0.219 137 S C 0.599 175.394 174.600 0.325 0.000 0.985 137 S CA -0.568 57.756 58.200 0.208 0.000 0.914 137 S CB -0.775 62.550 63.200 0.208 0.000 0.776 137 S HN -0.049 nan 8.310 nan 0.000 0.526 138 W N 4.016 125.353 121.300 0.063 0.000 2.126 138 W HA 0.520 5.181 4.660 0.001 0.000 0.346 138 W C 1.145 177.661 176.519 -0.004 0.000 1.279 138 W CA -1.545 55.797 57.345 -0.005 0.000 1.259 138 W CB -0.034 29.433 29.460 0.012 0.000 1.133 138 W HN 0.285 nan 8.180 nan 0.000 0.592 139 S N -0.316 115.475 115.700 0.151 0.000 2.596 139 S HA 0.088 4.558 4.470 0.001 0.000 0.260 139 S C 0.996 175.691 174.600 0.160 0.000 1.336 139 S CA 0.096 58.356 58.200 0.100 0.000 0.993 139 S CB 0.704 63.912 63.200 0.012 0.000 0.923 139 S HN 0.436 nan 8.310 nan 0.000 0.567 140 T N 1.263 115.896 114.554 0.130 0.000 2.788 140 T HA -0.080 4.270 4.350 0.001 0.000 0.268 140 T C 1.514 176.311 174.700 0.162 0.000 1.044 140 T CA 1.851 64.045 62.100 0.156 0.000 1.139 140 T CB -0.520 68.426 68.868 0.130 0.000 0.867 140 T HN 0.696 nan 8.240 nan 0.000 0.454 141 E N 1.483 121.751 120.200 0.114 0.000 2.051 141 E HA -0.111 4.239 4.350 0.001 0.000 0.192 141 E C 2.432 179.106 176.600 0.124 0.000 0.991 141 E CA 1.124 57.585 56.400 0.102 0.000 0.799 141 E CB -0.307 29.425 29.700 0.053 0.000 0.748 141 E HN 0.545 nan 8.360 nan 0.000 0.449 142 Q N 0.161 120.007 119.800 0.076 0.000 2.084 142 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 142 Q C 2.236 178.490 176.000 0.422 0.000 0.978 142 Q CA 1.480 57.316 55.803 0.055 0.000 0.844 142 Q CB -0.093 28.373 28.738 -0.453 0.000 0.898 142 Q HN 0.356 nan 8.270 nan 0.000 0.426 143 Q N 0.008 120.090 119.800 0.470 0.000 2.084 143 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 143 Q C 2.085 178.274 176.000 0.315 0.000 0.978 143 Q CA 0.984 57.060 55.803 0.455 0.000 0.844 143 Q CB -0.162 28.765 28.738 0.316 0.000 0.898 143 Q HN 0.264 nan 8.270 nan 0.000 0.426 144 L N 1.389 122.758 121.223 0.243 0.000 2.012 144 L HA -0.219 4.122 4.340 0.001 0.000 0.210 144 L C 2.170 179.151 176.870 0.184 0.000 1.073 144 L CA 1.928 56.878 54.840 0.183 0.000 0.748 144 L CB -0.429 41.727 42.059 0.161 0.000 0.891 144 L HN 0.031 nan 8.230 nan 0.000 0.431 145 K N -0.892 119.633 120.400 0.208 0.000 2.009 145 K HA -0.161 4.159 4.320 0.001 0.000 0.210 145 K C 2.013 178.742 176.600 0.215 0.000 1.049 145 K CA 1.476 57.876 56.287 0.187 0.000 0.929 145 K CB -0.749 31.869 32.500 0.195 0.000 0.714 145 K HN 0.530 nan 8.250 nan 0.000 0.440 146 G N 0.391 109.394 108.800 0.337 0.000 2.469 146 G HA2 -0.319 3.642 3.960 0.001 0.000 0.219 146 G HA3 -0.319 3.642 3.960 0.001 0.000 0.219 146 G C 1.533 176.565 174.900 0.220 0.000 1.150 146 G CA 1.192 46.504 45.100 0.354 0.000 0.763 146 G HN 0.469 nan 8.290 nan 0.000 0.561 147 A N 0.555 123.499 122.820 0.206 0.000 1.898 147 A HA 0.107 4.427 4.320 0.001 0.000 0.216 147 A C 2.409 180.067 177.584 0.123 0.000 1.181 147 A CA 1.236 53.374 52.037 0.169 0.000 0.620 147 A CB -0.305 18.787 19.000 0.154 0.000 0.819 147 A HN 0.385 nan 8.150 nan 0.000 0.442 148 I N -0.095 120.560 120.570 0.142 0.000 2.179 148 I HA -0.296 3.874 4.170 0.001 0.000 0.242 148 I C 2.988 179.242 176.117 0.229 0.000 1.088 148 I CA 1.118 62.527 61.300 0.183 0.000 1.357 148 I CB -0.378 37.716 38.000 0.156 0.000 1.051 148 I HN 0.347 nan 8.210 nan 0.000 0.409 149 A N 0.800 123.718 122.820 0.164 0.000 1.883 149 A HA -0.218 4.103 4.320 0.001 0.000 0.217 149 A C 2.540 180.036 177.584 -0.148 0.000 1.186 149 A CA 2.044 54.125 52.037 0.074 0.000 0.624 149 A CB -0.966 18.079 19.000 0.074 0.000 0.822 149 A HN 0.448 nan 8.150 nan 0.000 0.444 150 A N -1.848 120.862 122.820 -0.182 0.000 1.972 150 A HA -0.139 4.182 4.320 0.001 0.000 0.219 150 A C 2.079 179.049 177.584 -1.023 0.000 1.169 150 A CA 1.622 53.363 52.037 -0.493 0.000 0.635 150 A CB -0.785 17.993 19.000 -0.370 0.000 0.810 150 A HN 0.745 nan 8.150 nan 0.000 0.446 151 Y N 0.973 120.785 120.300 -0.813 0.000 2.256 151 Y HA -0.255 4.296 4.550 0.000 0.000 0.288 151 Y C 2.213 177.767 175.900 -0.576 0.000 1.155 151 Y CA 2.131 59.823 58.100 -0.680 0.000 1.203 151 Y CB -0.240 38.118 38.460 -0.170 0.000 0.980 151 Y HN 0.508 nan 8.280 nan 0.000 0.530 152 N N -1.750 116.574 118.700 -0.627 0.000 2.220 152 N HA -0.120 4.621 4.740 0.001 0.000 0.182 152 N C 1.595 176.826 175.510 -0.464 0.000 1.023 152 N CA 1.761 54.356 53.050 -0.757 0.000 0.856 152 N CB -0.236 37.425 38.487 -1.377 0.000 0.997 152 N HN 0.210 nan 8.380 nan 0.000 0.429 153 T N -1.407 112.910 114.554 -0.395 0.000 3.040 153 T HA 0.411 4.761 4.350 0.001 0.000 0.266 153 T C -0.072 174.508 174.700 -0.200 0.000 1.005 153 T CA 0.424 62.383 62.100 -0.235 0.000 0.906 153 T CB -0.526 68.248 68.868 -0.157 0.000 1.082 153 T HN 0.511 nan 8.240 nan 0.000 0.531 154 G N 1.901 110.506 108.800 -0.324 0.000 2.719 154 G HA2 -0.149 3.811 3.960 0.001 0.000 0.686 154 G HA3 -0.149 3.811 3.960 0.001 0.000 0.686 154 G C 0.118 174.954 174.900 -0.107 0.000 1.201 154 G CA -0.075 44.909 45.100 -0.193 0.000 0.768 154 G HN 0.329 nan 8.290 nan 0.000 0.629 155 D N 0.496 120.923 120.400 0.045 0.000 2.219 155 D HA -0.072 4.569 4.640 0.001 0.000 0.205 155 D C 2.181 178.510 176.300 0.048 0.000 0.970 155 D CA 1.539 55.586 54.000 0.079 0.000 0.851 155 D CB -0.613 40.281 40.800 0.157 0.000 0.943 155 D HN 1.054 nan 8.370 nan 0.000 0.488 156 G N 0.531 109.345 108.800 0.022 0.000 2.498 156 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 156 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 156 G C 1.707 176.621 174.900 0.023 0.000 1.119 156 G CA -0.076 45.030 45.100 0.009 0.000 0.766 156 G HN 0.242 nan 8.290 nan 0.000 0.552 157 R N -0.617 119.894 120.500 0.018 0.000 2.393 157 R HA 0.232 4.573 4.340 0.001 0.000 0.244 157 R C -0.522 175.809 176.300 0.050 0.000 0.920 157 R CA -0.144 55.969 56.100 0.021 0.000 1.076 157 R CB 0.909 31.203 30.300 -0.011 0.000 1.119 157 R HN 0.165 nan 8.270 nan 0.000 0.524 158 V N 1.343 121.316 119.914 0.100 0.000 2.313 158 V HA 0.153 4.273 4.120 0.001 0.000 0.278 158 V C 0.375 176.650 176.094 0.302 0.000 1.017 158 V CA -0.195 62.206 62.300 0.169 0.000 0.823 158 V CB 1.446 33.389 31.823 0.200 0.000 1.010 158 V HN 0.235 nan 8.190 nan 0.000 0.443 159 E N 2.472 122.827 120.200 0.257 0.000 2.465 159 E HA 0.194 4.545 4.350 0.001 0.000 0.209 159 E C 0.508 177.322 176.600 0.358 0.000 0.951 159 E CA 0.343 56.928 56.400 0.307 0.000 0.997 159 E CB 1.094 30.894 29.700 0.166 0.000 1.025 159 E HN 0.761 nan 8.360 nan 0.000 0.500 160 S N -1.535 114.299 115.700 0.222 0.000 2.611 160 S HA 0.159 4.629 4.470 0.001 0.000 0.268 160 S C -0.152 174.519 174.600 0.118 0.000 1.156 160 S CA -0.850 57.469 58.200 0.198 0.000 0.817 160 S CB 0.675 63.972 63.200 0.162 0.000 1.122 160 S HN 0.107 nan 8.310 nan 0.000 0.466 161 Y N 1.086 121.309 120.300 -0.129 0.000 2.153 161 Y HA 0.121 4.671 4.550 0.000 0.000 0.289 161 Y C 2.203 177.936 175.900 -0.279 0.000 1.127 161 Y CA 2.176 59.940 58.100 -0.560 0.000 1.131 161 Y CB -0.418 37.367 38.460 -1.124 0.000 0.995 161 Y HN 0.860 nan 8.280 nan 0.000 0.505 162 E N -0.630 119.448 120.200 -0.203 0.000 2.209 162 E HA -0.176 4.174 4.350 0.001 0.000 0.196 162 E C 1.508 177.988 176.600 -0.200 0.000 0.993 162 E CA 1.370 57.641 56.400 -0.215 0.000 0.819 162 E CB -0.244 29.420 29.700 -0.061 0.000 0.745 162 E HN 0.461 nan 8.360 nan 0.000 0.477 163 S N -0.266 115.355 115.700 -0.132 0.000 2.601 163 S HA 0.122 4.592 4.470 0.001 0.000 0.244 163 S C 1.410 175.970 174.600 -0.067 0.000 1.001 163 S CA -0.326 57.830 58.200 -0.073 0.000 0.984 163 S CB 0.744 63.938 63.200 -0.010 0.000 0.842 163 S HN 0.067 nan 8.310 nan 0.000 0.474 164 V N 1.865 121.694 119.914 -0.142 0.000 2.380 164 V HA -0.172 3.949 4.120 0.001 0.000 0.251 164 V C 1.341 177.418 176.094 -0.027 0.000 1.063 164 V CA 2.475 64.730 62.300 -0.075 0.000 1.055 164 V CB -0.378 31.349 31.823 -0.161 0.000 0.657 164 V HN 0.537 nan 8.190 nan 0.000 0.455 165 D N -0.996 119.375 120.400 -0.048 0.000 2.349 165 D HA 0.063 4.703 4.640 0.001 0.000 0.214 165 D C 2.164 178.461 176.300 -0.004 0.000 1.063 165 D CA 0.977 54.973 54.000 -0.007 0.000 0.847 165 D CB 0.310 41.106 40.800 -0.006 0.000 0.933 165 D HN 0.669 nan 8.370 nan 0.000 0.513 166 S N 0.077 115.769 115.700 -0.013 0.000 2.442 166 S HA -0.083 4.388 4.470 0.001 0.000 0.236 166 S C 1.585 176.184 174.600 -0.003 0.000 1.007 166 S CA 0.562 58.756 58.200 -0.009 0.000 0.965 166 S CB 0.093 63.288 63.200 -0.008 0.000 0.773 166 S HN 0.081 nan 8.310 nan 0.000 0.504 167 R N 1.840 122.339 120.500 -0.002 0.000 2.509 167 R HA 0.202 4.542 4.340 0.001 0.000 0.300 167 R C 0.423 176.710 176.300 -0.021 0.000 0.985 167 R CA 0.501 56.596 56.100 -0.008 0.000 1.092 167 R CB 0.351 30.648 30.300 -0.005 0.000 1.237 167 R HN 0.695 nan 8.270 nan 0.000 0.546 168 T N -1.304 113.243 114.554 -0.012 0.000 2.902 168 T HA 0.236 4.586 4.350 0.001 0.000 0.280 168 T C 0.521 175.228 174.700 0.012 0.000 0.992 168 T CA -0.336 61.754 62.100 -0.016 0.000 1.015 168 T CB 1.577 70.468 68.868 0.040 0.000 1.044 168 T HN -0.134 nan 8.240 nan 0.000 0.520 169 T N 1.609 116.173 114.554 0.017 0.000 2.908 169 T HA 0.414 4.765 4.350 0.001 0.000 0.301 169 T C 1.609 176.357 174.700 0.080 0.000 1.019 169 T CA 0.919 63.048 62.100 0.048 0.000 1.152 169 T CB -0.171 68.740 68.868 0.073 0.000 0.966 169 T HN 1.444 nan 8.240 nan 0.000 0.540 170 G N 3.194 112.020 108.800 0.043 0.000 2.212 170 G HA2 -0.377 3.583 3.960 0.001 0.000 0.266 170 G HA3 -0.377 3.583 3.960 0.001 0.000 0.266 170 G C 0.495 175.407 174.900 0.021 0.000 0.978 170 G CA 0.362 45.480 45.100 0.031 0.000 0.632 170 G HN 0.830 nan 8.290 nan 0.000 0.537 171 K N -0.583 119.833 120.400 0.026 0.000 3.069 171 K HA -0.251 4.069 4.320 0.001 0.000 0.267 171 K C 0.506 177.114 176.600 0.014 0.000 1.082 171 K CA 1.506 57.802 56.287 0.014 0.000 0.782 171 K CB -1.038 31.461 32.500 -0.001 0.000 1.230 171 K HN 0.902 nan 8.250 nan 0.000 0.488 172 D N -2.369 118.055 120.400 0.040 0.000 2.640 172 D HA -0.027 4.613 4.640 0.001 0.000 0.282 172 D C 0.530 176.860 176.300 0.050 0.000 1.558 172 D CA -0.455 53.559 54.000 0.023 0.000 0.820 172 D CB -0.633 40.164 40.800 -0.006 0.000 1.243 172 D HN 0.232 nan 8.370 nan 0.000 0.456 173 Y N 2.534 122.824 120.300 -0.017 0.000 2.114 173 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 173 Y C 2.496 178.398 175.900 0.002 0.000 1.143 173 Y CA 3.001 61.100 58.100 -0.002 0.000 1.135 173 Y CB -0.023 38.440 38.460 0.005 0.000 0.980 173 Y HN 0.098 nan 8.280 nan 0.000 0.499 174 S N -0.399 115.410 115.700 0.181 0.000 2.383 174 S HA -0.188 4.282 4.470 0.001 0.000 0.227 174 S C 1.665 176.260 174.600 -0.008 0.000 1.026 174 S CA 1.420 59.674 58.200 0.091 0.000 0.981 174 S CB -0.937 62.337 63.200 0.123 0.000 0.818 174 S HN 0.607 nan 8.310 nan 0.000 0.472 175 N N 2.145 120.834 118.700 -0.018 0.000 2.069 175 N HA -0.109 4.632 4.740 0.001 0.000 0.191 175 N C 1.588 177.072 175.510 -0.043 0.000 1.031 175 N CA 1.577 54.606 53.050 -0.034 0.000 0.852 175 N CB -0.357 38.103 38.487 -0.045 0.000 1.018 175 N HN 0.485 nan 8.380 nan 0.000 0.423 176 D N 0.128 120.483 120.400 -0.074 0.000 2.084 176 D HA -0.081 4.559 4.640 0.001 0.000 0.194 176 D C 1.855 178.093 176.300 -0.104 0.000 0.990 176 D CA 0.712 54.657 54.000 -0.091 0.000 0.826 176 D CB -0.251 40.476 40.800 -0.121 0.000 0.971 176 D HN -0.020 nan 8.370 nan 0.000 0.453 177 V N 0.081 119.879 119.914 -0.193 0.000 2.332 177 V HA -0.224 3.896 4.120 0.001 0.000 0.248 177 V C 2.734 178.803 176.094 -0.041 0.000 1.055 177 V CA 1.383 63.578 62.300 -0.175 0.000 1.038 177 V CB -0.429 31.206 31.823 -0.313 0.000 0.651 177 V HN 0.135 nan 8.190 nan 0.000 0.450 178 V N 0.241 120.145 119.914 -0.016 0.000 2.332 178 V HA -0.295 3.825 4.120 0.001 0.000 0.248 178 V C 2.665 178.803 176.094 0.073 0.000 1.055 178 V CA 2.183 64.506 62.300 0.038 0.000 1.038 178 V CB -1.109 30.740 31.823 0.043 0.000 0.651 178 V HN 0.581 nan 8.190 nan 0.000 0.450 179 A N -0.140 122.723 122.820 0.071 0.000 1.898 179 A HA -0.176 4.145 4.320 0.001 0.000 0.216 179 A C 2.368 180.077 177.584 0.209 0.000 1.181 179 A CA 1.500 53.627 52.037 0.150 0.000 0.620 179 A CB -0.435 18.613 19.000 0.081 0.000 0.819 179 A HN 0.517 nan 8.150 nan 0.000 0.442 180 R N -0.336 120.227 120.500 0.105 0.000 2.081 180 R HA -0.096 4.244 4.340 0.001 0.000 0.235 180 R C 2.478 178.852 176.300 0.123 0.000 1.131 180 R CA 1.231 57.365 56.100 0.057 0.000 0.960 180 R CB -0.580 29.743 30.300 0.038 0.000 0.856 180 R HN 0.494 nan 8.270 nan 0.000 0.436 181 A N 1.501 124.419 122.820 0.163 0.000 1.908 181 A HA -0.245 4.076 4.320 0.001 0.000 0.218 181 A C 2.097 179.777 177.584 0.160 0.000 1.181 181 A CA 1.435 53.589 52.037 0.195 0.000 0.627 181 A CB -0.436 18.635 19.000 0.119 0.000 0.818 181 A HN 0.362 nan 8.150 nan 0.000 0.445 182 Q N -2.385 117.490 119.800 0.125 0.000 2.167 182 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 182 Q C 1.876 177.868 176.000 -0.014 0.000 0.970 182 Q CA 1.440 57.293 55.803 0.083 0.000 0.855 182 Q CB -0.220 28.598 28.738 0.132 0.000 0.911 182 Q HN 0.878 nan 8.270 nan 0.000 0.438 183 W N 0.096 121.234 121.300 -0.270 0.000 2.355 183 W HA -0.228 4.432 4.660 0.000 0.000 0.309 183 W C 1.470 177.823 176.519 -0.277 0.000 1.206 183 W CA 1.516 58.572 57.345 -0.482 0.000 1.284 183 W CB -0.329 28.702 29.460 -0.715 0.000 1.145 183 W HN 0.126 nan 8.180 nan 0.000 0.502 184 Y N 0.444 120.882 120.300 0.231 0.000 2.207 184 Y HA -0.306 4.245 4.550 0.001 0.000 0.287 184 Y C 2.504 178.451 175.900 0.079 0.000 1.156 184 Y CA 1.801 60.009 58.100 0.180 0.000 1.182 184 Y CB -0.690 37.790 38.460 0.033 0.000 0.979 184 Y HN -0.120 nan 8.280 nan 0.000 0.521 185 K N 1.108 121.603 120.400 0.157 0.000 2.063 185 K HA -0.191 4.129 4.320 0.001 0.000 0.208 185 K C 1.417 177.996 176.600 -0.034 0.000 1.048 185 K CA 1.675 58.015 56.287 0.089 0.000 0.928 185 K CB -0.061 32.475 32.500 0.059 0.000 0.713 185 K HN 0.194 nan 8.250 nan 0.000 0.442 186 K N -0.156 120.128 120.400 -0.193 0.000 2.459 186 K HA 0.065 4.385 4.320 0.001 0.000 0.193 186 K C -0.084 176.293 176.600 -0.372 0.000 1.030 186 K CA 0.341 56.457 56.287 -0.285 0.000 1.026 186 K CB 0.278 32.563 32.500 -0.358 0.000 0.809 186 K HN 0.094 nan 8.250 nan 0.000 0.504 187 N N 0.438 118.908 118.700 -0.383 0.000 2.765 187 N HA 0.100 4.840 4.740 0.001 0.000 0.277 187 N C -0.107 175.404 175.510 0.002 0.000 1.750 187 N CA 0.249 53.085 53.050 -0.356 0.000 0.827 187 N CB 1.645 39.549 38.487 -0.970 0.000 1.200 187 N HN 0.316 nan 8.380 nan 0.000 0.494 188 G N 0.277 109.043 108.800 -0.057 0.000 2.213 188 G HA2 -0.266 3.694 3.960 0.001 0.000 0.236 188 G HA3 -0.266 3.694 3.960 0.001 0.000 0.236 188 G C -0.092 174.546 174.900 -0.437 0.000 0.991 188 G CA -0.059 44.922 45.100 -0.199 0.000 0.629 188 G HN 0.380 nan 8.290 nan 0.000 0.517 189 F N 0.000 119.969 119.950 0.032 0.000 2.286 189 F HA 0.000 4.527 4.527 0.000 0.000 0.279 189 F CA 0.000 58.025 58.000 0.042 0.000 1.383 189 F CB 0.000 39.047 39.000 0.078 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574