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 3i9b_1_N DATA FIRST_RESID 9 DATA SEQUENCE KVKRQVASGR AYIHASYNNT IVTITDPDGN PITWSSGGVI GYKGSRKGTP DATA SEQUENCE YAAQLAALDA AKKAMAYGMQ SVDVIVRGTG AGREQAIRAL QASGLQVKSI DATA SEQUENCE VDDTPVPHNG CRPKKKFRKA S 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.603 176.600 0.005 0.000 0.988 9 K CA 0.000 56.296 56.287 0.015 0.000 0.838 9 K CB 0.000 32.509 32.500 0.015 0.000 1.064 10 V N -1.812 118.108 119.914 0.010 0.000 0.373 10 V HA -0.343 3.777 4.120 -0.000 0.000 0.092 10 V C 0.229 176.288 176.094 -0.059 0.000 2.775 10 V CA 2.317 64.609 62.300 -0.013 0.000 3.831 10 V CB -1.722 30.084 31.823 -0.028 0.000 1.082 10 V HN 1.034 nan 8.190 nan 0.000 1.140 11 K N -2.332 118.025 120.400 -0.072 0.000 5.111 11 K HA 0.519 4.839 4.320 -0.000 0.000 0.704 11 K C -0.653 175.866 176.600 -0.135 0.000 0.871 11 K CA -0.637 55.531 56.287 -0.198 0.000 0.986 11 K CB 0.409 32.679 32.500 -0.383 0.000 1.921 11 K HN 0.112 nan 8.250 nan 0.000 0.934 12 R N 1.384 121.748 120.500 -0.228 0.000 1.264 12 R HA -0.141 4.199 4.340 -0.000 0.000 0.399 12 R C 0.007 176.305 176.300 -0.004 0.000 1.349 12 R CA 1.351 57.383 56.100 -0.113 0.000 1.378 12 R CB -0.773 29.481 30.300 -0.076 0.000 3.790 12 R HN 0.864 nan 8.270 nan 0.000 0.471 13 Q N 2.346 122.165 119.800 0.032 0.000 2.722 13 Q HA 0.530 4.870 4.340 -0.000 0.000 0.187 13 Q C 0.785 176.817 176.000 0.054 0.000 1.110 13 Q CA 0.496 56.350 55.803 0.085 0.000 0.798 13 Q CB 0.116 28.922 28.738 0.114 0.000 3.872 13 Q HN 0.895 nan 8.270 nan 0.000 0.411 14 V N -5.109 114.836 119.914 0.052 0.000 5.714 14 V HA 0.578 4.698 4.120 -0.000 0.000 0.625 14 V C -0.030 176.084 176.094 0.033 0.000 1.821 14 V CA -0.540 61.782 62.300 0.037 0.000 3.295 14 V CB -0.645 31.201 31.823 0.038 0.000 0.189 14 V HN 0.920 nan 8.190 nan 0.000 0.541 15 A N 0.237 123.076 122.820 0.032 0.000 2.600 15 A HA 0.491 4.811 4.320 -0.000 0.000 0.244 15 A C 1.262 178.855 177.584 0.014 0.000 1.016 15 A CA 1.663 53.714 52.037 0.025 0.000 0.778 15 A CB -0.177 18.835 19.000 0.020 0.000 0.920 15 A HN 2.080 nan 8.150 nan 0.000 0.513 16 S N 0.446 116.152 115.700 0.009 0.000 3.481 16 S HA -0.063 4.407 4.470 -0.000 0.000 0.181 16 S C 0.825 175.420 174.600 -0.008 0.000 1.308 16 S CA 0.165 58.364 58.200 -0.002 0.000 0.878 16 S CB -1.557 61.644 63.200 0.000 0.000 0.943 16 S HN 1.894 nan 8.310 nan 0.000 0.797 17 G N 1.118 109.916 108.800 -0.003 0.000 2.441 17 G HA2 0.517 4.477 3.960 -0.000 0.000 0.258 17 G HA3 0.517 4.477 3.960 -0.000 0.000 0.258 17 G C -0.068 174.804 174.900 -0.047 0.000 1.487 17 G CA -0.249 44.846 45.100 -0.009 0.000 1.058 17 G HN 0.387 nan 8.290 nan 0.000 0.552 18 R N -1.627 118.833 120.500 -0.066 0.000 2.740 18 R HA 0.632 4.972 4.340 -0.000 0.000 0.282 18 R C -0.594 175.605 176.300 -0.168 0.000 0.969 18 R CA -0.409 55.580 56.100 -0.185 0.000 0.918 18 R CB 2.194 32.296 30.300 -0.331 0.000 1.175 18 R HN 0.587 nan 8.270 nan 0.000 0.464 19 A N 2.563 125.244 122.820 -0.232 0.000 2.293 19 A HA 0.468 4.788 4.320 -0.000 0.000 0.312 19 A C -1.379 176.119 177.584 -0.143 0.000 1.309 19 A CA -0.476 51.494 52.037 -0.112 0.000 0.839 19 A CB 0.184 19.146 19.000 -0.064 0.000 1.155 19 A HN 0.707 nan 8.150 nan 0.000 0.501 20 Y N 1.891 122.211 120.300 0.033 0.000 2.342 20 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 20 Y C 0.230 176.162 175.900 0.053 0.000 1.067 20 Y CA -0.414 57.709 58.100 0.039 0.000 1.128 20 Y CB 1.752 40.234 38.460 0.036 0.000 1.200 20 Y HN 0.496 nan 8.280 nan 0.000 0.464 21 I N 3.422 124.137 120.570 0.241 0.000 2.418 21 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 21 I C -1.038 175.175 176.117 0.160 0.000 1.008 21 I CA -0.713 60.682 61.300 0.159 0.000 1.104 21 I CB 1.373 39.424 38.000 0.086 0.000 1.264 21 I HN 0.588 nan 8.210 nan 0.000 0.438 22 H N 5.638 124.736 119.070 0.047 0.000 2.685 22 H HA 0.587 5.143 4.556 -0.000 0.000 0.286 22 H C -0.332 175.000 175.328 0.007 0.000 1.102 22 H CA -0.353 55.706 56.048 0.017 0.000 1.254 22 H CB 1.089 30.848 29.762 -0.005 0.000 1.397 22 H HN 0.697 nan 8.280 nan 0.000 0.473 23 A N 4.389 127.105 122.820 -0.172 0.000 2.294 23 A HA 0.453 4.773 4.320 -0.000 0.000 0.316 23 A C 0.237 177.671 177.584 -0.250 0.000 1.359 23 A CA -0.255 51.686 52.037 -0.160 0.000 0.956 23 A CB 0.303 19.216 19.000 -0.145 0.000 1.155 23 A HN 0.646 nan 8.150 nan 0.000 0.544 24 S N 1.439 117.043 115.700 -0.159 0.000 2.667 24 S HA 0.631 5.101 4.470 -0.000 0.000 0.292 24 S C 0.491 174.973 174.600 -0.196 0.000 1.108 24 S CA -0.145 58.001 58.200 -0.091 0.000 0.992 24 S CB 0.394 63.646 63.200 0.085 0.000 1.269 24 S HN 0.561 nan 8.310 nan 0.000 0.528 25 Y N 0.215 120.534 120.300 0.031 0.000 2.559 25 Y HA 0.405 4.955 4.550 -0.000 0.000 0.279 25 Y C 1.863 177.779 175.900 0.028 0.000 1.117 25 Y CA 0.046 58.159 58.100 0.022 0.000 1.263 25 Y CB 0.140 38.609 38.460 0.015 0.000 1.230 25 Y HN 0.486 nan 8.280 nan 0.000 0.528 26 N N 0.416 119.234 118.700 0.196 0.000 2.270 26 N HA 0.095 4.835 4.740 -0.000 0.000 0.198 26 N C -0.383 175.184 175.510 0.095 0.000 1.117 26 N CA 0.352 53.477 53.050 0.125 0.000 0.845 26 N CB 0.354 38.911 38.487 0.117 0.000 0.980 26 N HN 0.313 nan 8.380 nan 0.000 0.486 27 N N -1.096 117.658 118.700 0.089 0.000 3.413 27 N HA 0.238 4.978 4.740 -0.000 0.000 0.273 27 N C -2.033 173.519 175.510 0.070 0.000 1.458 27 N CA -0.169 52.931 53.050 0.084 0.000 0.860 27 N CB 0.852 39.399 38.487 0.100 0.000 1.556 27 N HN -0.197 nan 8.380 nan 0.000 0.475 28 T N 0.454 115.060 114.554 0.086 0.000 3.087 28 T HA 0.627 4.977 4.350 -0.000 0.000 0.351 28 T C -1.441 173.328 174.700 0.115 0.000 1.520 28 T CA -0.457 61.693 62.100 0.084 0.000 1.111 28 T CB 0.505 69.395 68.868 0.035 0.000 1.353 28 T HN 0.632 nan 8.240 nan 0.000 0.481 29 I N 0.049 120.706 120.570 0.144 0.000 3.095 29 I HA 0.967 5.137 4.170 -0.000 0.000 0.310 29 I C -1.490 174.724 176.117 0.162 0.000 1.196 29 I CA -1.389 60.008 61.300 0.161 0.000 0.985 29 I CB 2.394 40.484 38.000 0.150 0.000 1.250 29 I HN 0.516 nan 8.210 nan 0.000 0.446 30 V N -0.011 120.012 119.914 0.182 0.000 2.808 30 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 30 V C -0.603 175.625 176.094 0.223 0.000 1.099 30 V CA -0.314 62.089 62.300 0.172 0.000 0.920 30 V CB 1.113 33.006 31.823 0.116 0.000 1.014 30 V HN 0.969 nan 8.190 nan 0.000 0.425 31 T N 5.136 119.826 114.554 0.227 0.000 2.840 31 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 31 T C -0.728 174.107 174.700 0.225 0.000 0.991 31 T CA -0.330 61.924 62.100 0.256 0.000 0.964 31 T CB 0.629 69.608 68.868 0.184 0.000 0.954 31 T HN 0.676 nan 8.240 nan 0.000 0.438 32 I N 5.308 125.971 120.570 0.154 0.000 2.353 32 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 32 I C 1.128 177.299 176.117 0.089 0.000 0.992 32 I CA -0.553 60.801 61.300 0.091 0.000 1.268 32 I CB 1.840 39.856 38.000 0.026 0.000 1.387 32 I HN 0.766 nan 8.210 nan 0.000 0.478 33 T N 0.662 115.274 114.554 0.097 0.000 2.598 33 T HA 0.477 4.827 4.350 -0.000 0.000 0.254 33 T C -0.641 174.094 174.700 0.060 0.000 0.889 33 T CA -0.756 61.400 62.100 0.094 0.000 1.091 33 T CB 1.497 70.465 68.868 0.166 0.000 1.437 33 T HN 0.552 nan 8.240 nan 0.000 0.542 34 D N -0.399 120.041 120.400 0.067 0.000 2.440 34 D HA 0.420 5.060 4.640 -0.000 0.000 0.258 34 D C -2.215 174.112 176.300 0.046 0.000 1.092 34 D CA -2.415 51.616 54.000 0.052 0.000 1.016 34 D CB 0.425 41.258 40.800 0.055 0.000 1.141 34 D HN 0.196 nan 8.370 nan 0.000 0.552 35 P HA -0.052 nan 4.420 nan 0.000 0.229 35 P C -0.313 177.007 177.300 0.034 0.000 1.147 35 P CA 1.173 64.288 63.100 0.025 0.000 0.766 35 P CB 0.184 31.897 31.700 0.022 0.000 0.775 36 D N -3.545 116.885 120.400 0.049 0.000 2.527 36 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 36 D C 1.382 177.731 176.300 0.083 0.000 1.217 36 D CA 0.467 54.500 54.000 0.055 0.000 0.819 36 D CB 0.232 41.057 40.800 0.042 0.000 1.061 36 D HN 0.035 nan 8.370 nan 0.000 0.515 37 G N 1.237 110.107 108.800 0.116 0.000 2.175 37 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 37 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 37 G C 0.061 175.029 174.900 0.113 0.000 0.982 37 G CA -0.489 44.720 45.100 0.183 0.000 0.641 37 G HN 0.321 nan 8.290 nan 0.000 0.527 38 N N 2.366 121.113 118.700 0.077 0.000 2.439 38 N HA 0.341 5.081 4.740 -0.000 0.000 0.243 38 N C -2.728 172.819 175.510 0.062 0.000 1.088 38 N CA -1.357 51.725 53.050 0.054 0.000 0.940 38 N CB 0.856 39.369 38.487 0.043 0.000 1.180 38 N HN 0.089 nan 8.380 nan 0.000 0.505 39 P HA -0.139 nan 4.420 nan 0.000 0.260 39 P C 0.390 177.720 177.300 0.050 0.000 1.147 39 P CA 0.384 63.528 63.100 0.074 0.000 0.758 39 P CB 0.538 32.279 31.700 0.069 0.000 0.744 40 I N 0.851 121.430 120.570 0.014 0.000 3.616 40 I HA 0.158 4.328 4.170 -0.000 0.000 0.296 40 I C 1.129 177.114 176.117 -0.219 0.000 1.226 40 I CA 1.192 62.427 61.300 -0.109 0.000 1.394 40 I CB -0.252 37.666 38.000 -0.136 0.000 1.171 40 I HN 0.376 nan 8.210 nan 0.000 0.442 41 T N 0.782 115.288 114.554 -0.079 0.000 2.774 41 T HA 0.416 4.766 4.350 -0.000 0.000 0.325 41 T C -2.359 172.388 174.700 0.078 0.000 1.753 41 T CA -0.673 61.363 62.100 -0.107 0.000 1.024 41 T CB 1.038 69.741 68.868 -0.274 0.000 1.628 41 T HN 0.262 nan 8.240 nan 0.000 0.497 42 W N 0.616 121.875 121.300 -0.068 0.000 2.961 42 W HA 0.816 5.476 4.660 -0.000 0.000 0.368 42 W C -1.378 175.119 176.519 -0.037 0.000 1.213 42 W CA -0.643 56.679 57.345 -0.038 0.000 1.173 42 W CB 0.683 30.124 29.460 -0.030 0.000 1.487 42 W HN 0.986 nan 8.180 nan 0.000 0.585 43 S N 0.494 116.346 115.700 0.254 0.000 2.636 43 S HA 0.694 5.164 4.470 -0.000 0.000 0.266 43 S C -1.165 173.608 174.600 0.288 0.000 1.147 43 S CA 0.295 58.522 58.200 0.046 0.000 0.815 43 S CB 1.053 64.194 63.200 -0.098 0.000 1.119 43 S HN 1.519 nan 8.310 nan 0.000 0.470 44 S N 0.067 115.874 115.700 0.179 0.000 2.656 44 S HA 0.505 4.975 4.470 -0.000 0.000 0.265 44 S C 1.115 175.783 174.600 0.113 0.000 1.110 44 S CA 0.113 58.417 58.200 0.174 0.000 0.821 44 S CB 0.203 63.550 63.200 0.247 0.000 1.099 44 S HN 1.769 nan 8.310 nan 0.000 0.471 45 G N 0.703 109.573 108.800 0.117 0.000 2.550 45 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 45 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 45 G C 1.306 176.285 174.900 0.131 0.000 1.113 45 G CA 1.412 46.593 45.100 0.136 0.000 0.748 45 G HN 1.515 nan 8.290 nan 0.000 0.585 46 G N -0.174 108.704 108.800 0.129 0.000 2.448 46 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 46 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 46 G C 1.669 176.611 174.900 0.069 0.000 1.135 46 G CA 1.089 46.258 45.100 0.114 0.000 0.784 46 G HN 0.373 nan 8.290 nan 0.000 0.543 47 V N 1.894 121.834 119.914 0.044 0.000 2.488 47 V HA 0.008 4.128 4.120 -0.000 0.000 0.246 47 V C 2.020 178.067 176.094 -0.078 0.000 1.046 47 V CA 0.568 62.842 62.300 -0.043 0.000 1.053 47 V CB -0.272 31.472 31.823 -0.131 0.000 0.679 47 V HN 0.254 nan 8.190 nan 0.000 0.458 48 I N 1.575 122.093 120.570 -0.087 0.000 3.609 48 I HA 0.191 4.361 4.170 -0.000 0.000 0.305 48 I C 1.912 177.884 176.117 -0.242 0.000 1.239 48 I CA 1.098 62.292 61.300 -0.177 0.000 1.191 48 I CB -1.664 36.206 38.000 -0.216 0.000 1.020 48 I HN 0.489 nan 8.210 nan 0.000 0.471 49 G N 0.724 109.453 108.800 -0.118 0.000 2.412 49 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 49 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 49 G C 0.499 175.425 174.900 0.043 0.000 1.038 49 G CA 0.001 45.056 45.100 -0.076 0.000 0.628 49 G HN 0.486 nan 8.290 nan 0.000 0.531 50 Y N 1.225 121.543 120.300 0.029 0.000 2.480 50 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 50 Y C 0.915 176.839 175.900 0.040 0.000 1.220 50 Y CA 0.524 58.648 58.100 0.040 0.000 1.430 50 Y CB 0.699 39.185 38.460 0.044 0.000 1.311 50 Y HN 0.285 nan 8.280 nan 0.000 0.575 51 K N 1.368 121.900 120.400 0.220 0.000 2.443 51 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 51 K C 0.098 176.741 176.600 0.071 0.000 0.972 51 K CA 0.179 56.539 56.287 0.122 0.000 0.833 51 K CB 1.913 34.471 32.500 0.097 0.000 1.317 51 K HN 0.811 nan 8.250 nan 0.000 0.441 52 G N 0.993 109.828 108.800 0.058 0.000 2.512 52 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 52 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 52 G C 0.531 175.449 174.900 0.029 0.000 1.199 52 G CA 0.374 45.496 45.100 0.037 0.000 0.941 52 G HN 1.033 nan 8.290 nan 0.000 0.569 53 S N -0.053 115.654 115.700 0.011 0.000 2.561 53 S HA 0.077 4.547 4.470 -0.000 0.000 0.225 53 S C 1.956 176.541 174.600 -0.026 0.000 0.977 53 S CA 1.295 59.501 58.200 0.009 0.000 0.926 53 S CB 0.095 63.298 63.200 0.006 0.000 0.769 53 S HN 0.782 nan 8.310 nan 0.000 0.533 54 R N 1.549 122.008 120.500 -0.068 0.000 2.237 54 R HA 0.076 4.416 4.340 -0.000 0.000 0.219 54 R C 1.853 178.050 176.300 -0.171 0.000 1.080 54 R CA 0.965 56.944 56.100 -0.202 0.000 0.995 54 R CB -0.048 30.069 30.300 -0.304 0.000 0.875 54 R HN 0.468 nan 8.270 nan 0.000 0.462 55 K N -1.319 119.077 120.400 -0.006 0.000 2.116 55 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 55 K C 1.739 178.382 176.600 0.071 0.000 1.052 55 K CA 1.150 57.490 56.287 0.088 0.000 0.952 55 K CB 0.045 32.612 32.500 0.111 0.000 0.729 55 K HN 0.198 nan 8.250 nan 0.000 0.446 56 G N 1.723 110.549 108.800 0.043 0.000 2.956 56 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.207 56 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.207 56 G C 0.173 175.087 174.900 0.023 0.000 1.162 56 G CA -0.014 45.106 45.100 0.035 0.000 0.796 56 G HN 0.131 nan 8.290 nan 0.000 0.527 57 T N 2.788 117.357 114.554 0.025 0.000 2.888 57 T HA 0.185 4.535 4.350 -0.000 0.000 0.301 57 T C -0.816 173.930 174.700 0.077 0.000 1.001 57 T CA -0.854 61.270 62.100 0.040 0.000 1.147 57 T CB 1.997 70.880 68.868 0.025 0.000 0.931 57 T HN 0.027 nan 8.240 nan 0.000 0.541 58 P HA -0.227 nan 4.420 nan 0.000 0.216 58 P C 1.288 178.660 177.300 0.120 0.000 1.150 58 P CA 1.282 64.427 63.100 0.075 0.000 0.843 58 P CB -0.024 31.715 31.700 0.064 0.000 0.787 59 Y N 1.591 121.927 120.300 0.060 0.000 2.128 59 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 59 Y C 2.562 178.541 175.900 0.131 0.000 1.154 59 Y CA 1.751 59.905 58.100 0.091 0.000 1.149 59 Y CB -1.262 37.266 38.460 0.113 0.000 0.976 59 Y HN -0.038 nan 8.280 nan 0.000 0.505 60 A N 0.754 123.561 122.820 -0.023 0.000 1.898 60 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 60 A C 2.409 179.945 177.584 -0.081 0.000 1.181 60 A CA 1.654 53.651 52.037 -0.067 0.000 0.620 60 A CB -1.535 17.648 19.000 0.305 0.000 0.819 60 A HN 0.641 nan 8.150 nan 0.000 0.442 61 A N -0.672 122.145 122.820 -0.006 0.000 2.186 61 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 61 A C 2.045 179.611 177.584 -0.029 0.000 1.159 61 A CA 1.821 53.858 52.037 -0.001 0.000 0.680 61 A CB -0.443 18.566 19.000 0.014 0.000 0.787 61 A HN 0.774 nan 8.150 nan 0.000 0.467 62 Q N -0.459 119.296 119.800 -0.075 0.000 2.103 62 Q HA 0.038 4.378 4.340 -0.000 0.000 0.193 62 Q C 1.887 177.812 176.000 -0.125 0.000 0.986 62 Q CA 0.521 56.278 55.803 -0.076 0.000 0.834 62 Q CB -0.307 28.399 28.738 -0.052 0.000 0.915 62 Q HN 0.485 nan 8.270 nan 0.000 0.483 63 L N 1.136 122.209 121.223 -0.251 0.000 2.085 63 L HA -0.304 4.036 4.340 -0.000 0.000 0.218 63 L C 2.662 179.441 176.870 -0.151 0.000 1.080 63 L CA 1.603 56.301 54.840 -0.238 0.000 0.776 63 L CB -1.102 40.724 42.059 -0.389 0.000 0.891 63 L HN 0.463 nan 8.230 nan 0.000 0.437 64 A N 0.189 122.933 122.820 -0.127 0.000 1.851 64 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 64 A C 2.559 180.117 177.584 -0.043 0.000 1.195 64 A CA 1.998 53.995 52.037 -0.068 0.000 0.622 64 A CB -0.837 18.152 19.000 -0.019 0.000 0.831 64 A HN 0.428 nan 8.150 nan 0.000 0.444 65 A N -0.692 122.111 122.820 -0.028 0.000 2.032 65 A HA -0.039 4.281 4.320 -0.000 0.000 0.221 65 A C 2.128 179.697 177.584 -0.025 0.000 1.165 65 A CA 1.620 53.649 52.037 -0.012 0.000 0.645 65 A CB -0.534 18.463 19.000 -0.006 0.000 0.807 65 A HN 0.506 nan 8.150 nan 0.000 0.453 66 L N -1.170 120.027 121.223 -0.043 0.000 2.056 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.202 66 L C 2.472 179.310 176.870 -0.053 0.000 1.086 66 L CA 1.270 56.085 54.840 -0.043 0.000 0.758 66 L CB -0.871 41.160 42.059 -0.046 0.000 0.912 66 L HN 0.416 nan 8.230 nan 0.000 0.446 67 D N 0.693 121.049 120.400 -0.073 0.000 2.220 67 D HA -0.258 4.382 4.640 -0.000 0.000 0.198 67 D C 1.828 178.072 176.300 -0.094 0.000 1.001 67 D CA 1.648 55.595 54.000 -0.089 0.000 0.875 67 D CB 0.359 41.091 40.800 -0.113 0.000 0.921 67 D HN 0.344 nan 8.370 nan 0.000 0.454 68 A N 1.253 124.027 122.820 -0.077 0.000 1.821 68 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 68 A C 2.609 180.158 177.584 -0.059 0.000 1.216 68 A CA 2.712 54.708 52.037 -0.068 0.000 0.615 68 A CB -1.405 17.584 19.000 -0.020 0.000 0.862 68 A HN 0.327 nan 8.150 nan 0.000 0.450 69 A N -0.551 122.248 122.820 -0.036 0.000 1.927 69 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 69 A C 2.111 179.678 177.584 -0.027 0.000 1.185 69 A CA 2.407 54.429 52.037 -0.026 0.000 0.639 69 A CB -0.684 18.306 19.000 -0.017 0.000 0.820 69 A HN 0.578 nan 8.150 nan 0.000 0.451 70 K N -0.590 119.790 120.400 -0.034 0.000 2.127 70 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 70 K C 1.973 178.559 176.600 -0.023 0.000 1.047 70 K CA 2.028 58.299 56.287 -0.028 0.000 0.927 70 K CB -0.142 32.335 32.500 -0.039 0.000 0.716 70 K HN 0.544 nan 8.250 nan 0.000 0.450 71 K N -0.993 119.376 120.400 -0.051 0.000 2.243 71 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 71 K C 1.840 178.410 176.600 -0.049 0.000 1.051 71 K CA 0.796 57.047 56.287 -0.060 0.000 0.970 71 K CB 0.249 32.664 32.500 -0.142 0.000 0.755 71 K HN 0.091 nan 8.250 nan 0.000 0.465 72 A N 0.854 123.646 122.820 -0.048 0.000 2.030 72 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 72 A C 2.018 179.633 177.584 0.051 0.000 1.164 72 A CA 0.578 52.602 52.037 -0.021 0.000 0.697 72 A CB -0.171 18.811 19.000 -0.031 0.000 0.827 72 A HN 0.065 nan 8.150 nan 0.000 0.457 73 M N -0.126 119.495 119.600 0.036 0.000 2.067 73 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 73 M C 2.610 178.952 176.300 0.069 0.000 1.069 73 M CA 1.697 57.021 55.300 0.040 0.000 1.117 73 M CB -1.173 31.440 32.600 0.021 0.000 1.334 73 M HN 0.470 nan 8.290 nan 0.000 0.407 74 A N -0.192 122.681 122.820 0.089 0.000 1.884 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 74 A C 1.569 179.241 177.584 0.147 0.000 1.197 74 A CA 1.648 53.751 52.037 0.109 0.000 0.637 74 A CB -1.348 17.736 19.000 0.138 0.000 0.827 74 A HN 0.523 nan 8.150 nan 0.000 0.450 75 Y N 0.487 120.780 120.300 -0.011 0.000 2.497 75 Y HA 0.308 4.858 4.550 -0.000 0.000 0.345 75 Y C 1.678 177.576 175.900 -0.003 0.000 1.204 75 Y CA -0.018 58.078 58.100 -0.006 0.000 1.265 75 Y CB -0.983 37.476 38.460 -0.002 0.000 1.121 75 Y HN 0.509 nan 8.280 nan 0.000 0.493 76 G N 0.596 109.461 108.800 0.109 0.000 2.295 76 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.287 76 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.287 76 G C 0.059 174.995 174.900 0.061 0.000 1.055 76 G CA 0.229 45.366 45.100 0.061 0.000 0.922 76 G HN 0.273 nan 8.290 nan 0.000 0.503 77 M N -0.385 119.253 119.600 0.064 0.000 2.277 77 M HA 0.609 5.089 4.480 -0.000 0.000 0.350 77 M C 0.997 177.311 176.300 0.024 0.000 1.180 77 M CA 0.029 55.354 55.300 0.041 0.000 1.103 77 M CB 1.137 33.758 32.600 0.034 0.000 1.577 77 M HN 0.291 nan 8.290 nan 0.000 0.459 78 Q N 0.895 120.704 119.800 0.015 0.000 2.379 78 Q HA 0.259 4.599 4.340 -0.000 0.000 0.184 78 Q C -0.478 175.523 176.000 0.001 0.000 0.663 78 Q CA 0.157 55.965 55.803 0.007 0.000 0.870 78 Q CB 0.497 29.239 28.738 0.008 0.000 1.238 78 Q HN 0.774 nan 8.270 nan 0.000 0.475 79 S N 2.292 117.991 115.700 -0.001 0.000 2.695 79 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 79 S C 0.030 174.621 174.600 -0.015 0.000 1.203 79 S CA -0.707 57.489 58.200 -0.008 0.000 1.061 79 S CB 0.436 63.632 63.200 -0.006 0.000 1.152 79 S HN 0.247 nan 8.310 nan 0.000 0.495 80 V N -0.605 119.296 119.914 -0.022 0.000 2.644 80 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 80 V C -0.843 175.220 176.094 -0.051 0.000 1.053 80 V CA -0.757 61.520 62.300 -0.038 0.000 0.987 80 V CB 1.027 32.826 31.823 -0.040 0.000 1.006 80 V HN 0.494 nan 8.190 nan 0.000 0.472 81 D N 2.914 123.268 120.400 -0.078 0.000 2.344 81 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 81 D C -0.294 175.927 176.300 -0.132 0.000 1.064 81 D CA -0.152 53.796 54.000 -0.087 0.000 0.829 81 D CB 1.828 42.578 40.800 -0.084 0.000 1.129 81 D HN 0.602 nan 8.370 nan 0.000 0.506 82 V N 3.312 123.167 119.914 -0.100 0.000 2.732 82 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 82 V C 0.360 176.387 176.094 -0.111 0.000 1.060 82 V CA -0.403 61.833 62.300 -0.108 0.000 1.038 82 V CB 1.107 32.898 31.823 -0.053 0.000 1.003 82 V HN 0.503 nan 8.190 nan 0.000 0.481 83 I N 4.351 124.847 120.570 -0.123 0.000 2.512 83 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 83 I C -0.786 175.375 176.117 0.073 0.000 1.069 83 I CA -0.730 60.549 61.300 -0.035 0.000 1.056 83 I CB 2.198 40.159 38.000 -0.065 0.000 1.229 83 I HN 0.507 nan 8.210 nan 0.000 0.429 84 V N 3.830 123.782 119.914 0.065 0.000 2.495 84 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 84 V C -0.542 175.586 176.094 0.057 0.000 1.031 84 V CA -0.609 61.728 62.300 0.061 0.000 0.871 84 V CB 1.705 33.542 31.823 0.024 0.000 0.988 84 V HN 0.734 nan 8.190 nan 0.000 0.432 85 R N 3.143 123.670 120.500 0.044 0.000 2.575 85 R HA 0.833 5.173 4.340 -0.000 0.000 0.293 85 R C 0.113 176.357 176.300 -0.094 0.000 0.983 85 R CA -0.062 56.040 56.100 0.003 0.000 0.887 85 R CB 2.075 32.402 30.300 0.044 0.000 1.184 85 R HN 1.659 nan 8.270 nan 0.000 0.445 86 G N 0.255 108.997 108.800 -0.095 0.000 2.479 86 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 86 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 86 G C -0.301 174.535 174.900 -0.106 0.000 1.295 86 G CA -0.634 44.381 45.100 -0.143 0.000 0.922 86 G HN 0.444 nan 8.290 nan 0.000 0.582 87 T N 0.914 115.377 114.554 -0.153 0.000 3.460 87 T HA 0.535 4.885 4.350 -0.000 0.000 0.304 87 T C 1.110 175.609 174.700 -0.334 0.000 0.991 87 T CA 0.663 62.672 62.100 -0.152 0.000 0.975 87 T CB 0.290 69.132 68.868 -0.042 0.000 1.196 87 T HN 1.501 nan 8.240 nan 0.000 0.490 88 G N 0.755 109.320 108.800 -0.392 0.000 2.690 88 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 88 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 88 G C 1.181 175.910 174.900 -0.284 0.000 1.233 88 G CA 0.008 44.822 45.100 -0.476 0.000 0.847 88 G HN 0.364 nan 8.290 nan 0.000 0.588 89 A N 1.244 123.922 122.820 -0.237 0.000 1.873 89 A HA 0.082 4.402 4.320 -0.000 0.000 0.211 89 A C 2.459 180.002 177.584 -0.068 0.000 1.218 89 A CA 2.137 54.108 52.037 -0.109 0.000 0.659 89 A CB -1.320 17.646 19.000 -0.056 0.000 0.853 89 A HN 1.633 nan 8.150 nan 0.000 0.466 90 G N -0.870 107.906 108.800 -0.041 0.000 3.318 90 G HA2 0.031 3.991 3.960 -0.000 0.000 0.212 90 G HA3 0.031 3.991 3.960 -0.000 0.000 0.212 90 G C 1.064 175.950 174.900 -0.024 0.000 1.227 90 G CA 0.650 45.741 45.100 -0.015 0.000 1.438 90 G HN 0.632 nan 8.290 nan 0.000 0.525 91 R N -0.361 120.112 120.500 -0.045 0.000 2.061 91 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 91 R C 2.295 178.584 176.300 -0.018 0.000 1.140 91 R CA 1.627 57.702 56.100 -0.041 0.000 0.940 91 R CB -0.156 30.108 30.300 -0.061 0.000 0.839 91 R HN 0.338 nan 8.270 nan 0.000 0.429 92 E N 0.740 120.930 120.200 -0.015 0.000 2.023 92 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 92 E C 1.929 178.530 176.600 0.002 0.000 1.003 92 E CA 1.840 58.237 56.400 -0.005 0.000 0.809 92 E CB -0.344 29.354 29.700 -0.003 0.000 0.755 92 E HN 0.233 nan 8.360 nan 0.000 0.449 93 Q N -0.121 119.683 119.800 0.007 0.000 2.268 93 Q HA -0.260 4.080 4.340 -0.000 0.000 0.213 93 Q C 1.865 177.871 176.000 0.009 0.000 0.995 93 Q CA 2.235 58.048 55.803 0.016 0.000 0.901 93 Q CB -0.733 28.020 28.738 0.026 0.000 0.921 93 Q HN 0.392 nan 8.270 nan 0.000 0.421 94 A N -0.059 122.764 122.820 0.005 0.000 1.845 94 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 94 A C 1.859 179.446 177.584 0.005 0.000 1.195 94 A CA 1.575 53.616 52.037 0.006 0.000 0.616 94 A CB -0.705 18.302 19.000 0.012 0.000 0.832 94 A HN 0.405 nan 8.150 nan 0.000 0.443 95 I N -0.054 120.518 120.570 0.003 0.000 2.052 95 I HA -0.286 3.884 4.170 -0.000 0.000 0.235 95 I C 2.578 178.695 176.117 0.001 0.000 1.046 95 I CA 1.999 63.300 61.300 0.000 0.000 1.308 95 I CB -1.684 36.316 38.000 -0.001 0.000 1.031 95 I HN 0.367 nan 8.210 nan 0.000 0.395 96 R N 0.847 121.350 120.500 0.004 0.000 2.133 96 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 96 R C 2.294 178.598 176.300 0.006 0.000 1.151 96 R CA 1.750 57.853 56.100 0.006 0.000 0.971 96 R CB -0.580 29.726 30.300 0.011 0.000 0.866 96 R HN 0.486 nan 8.270 nan 0.000 0.447 97 A N 0.919 123.742 122.820 0.005 0.000 2.014 97 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 97 A C 1.963 179.545 177.584 -0.002 0.000 1.163 97 A CA 0.846 52.884 52.037 0.002 0.000 0.652 97 A CB -0.231 18.767 19.000 -0.004 0.000 0.808 97 A HN 0.184 nan 8.150 nan 0.000 0.449 98 L N -0.234 120.988 121.223 -0.002 0.000 2.599 98 L HA -0.065 4.275 4.340 -0.000 0.000 0.230 98 L C 2.207 179.074 176.870 -0.005 0.000 1.141 98 L CA 0.186 55.023 54.840 -0.005 0.000 0.877 98 L CB -0.279 41.776 42.059 -0.007 0.000 1.009 98 L HN 0.499 nan 8.230 nan 0.000 0.447 99 Q N 0.137 119.936 119.800 -0.002 0.000 2.063 99 Q HA 0.036 4.376 4.340 -0.000 0.000 0.194 99 Q C 2.418 178.418 176.000 0.000 0.000 0.974 99 Q CA 1.276 57.078 55.803 -0.001 0.000 0.827 99 Q CB -0.268 28.471 28.738 0.001 0.000 0.902 99 Q HN 0.398 nan 8.270 nan 0.000 0.462 100 A N 2.100 124.922 122.820 0.002 0.000 2.076 100 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 100 A C 2.374 179.958 177.584 0.001 0.000 1.160 100 A CA 1.773 53.812 52.037 0.003 0.000 0.653 100 A CB -0.705 18.300 19.000 0.007 0.000 0.801 100 A HN 0.507 nan 8.150 nan 0.000 0.455 101 S N -0.959 114.740 115.700 -0.002 0.000 2.414 101 S HA 0.027 4.497 4.470 -0.000 0.000 0.238 101 S C 1.713 176.312 174.600 -0.003 0.000 1.055 101 S CA 2.192 60.389 58.200 -0.004 0.000 1.174 101 S CB -0.998 62.198 63.200 -0.007 0.000 1.087 101 S HN 1.935 nan 8.310 nan 0.000 0.428 102 G N -0.179 108.620 108.800 -0.002 0.000 2.559 102 G HA2 0.048 4.008 3.960 -0.000 0.000 0.202 102 G HA3 0.048 4.008 3.960 -0.000 0.000 0.202 102 G C -0.201 174.699 174.900 -0.001 0.000 0.992 102 G CA -0.069 45.030 45.100 -0.001 0.000 0.764 102 G HN 0.434 nan 8.290 nan 0.000 0.525 103 L N 0.937 122.158 121.223 -0.003 0.000 2.375 103 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 103 L C 0.628 177.494 176.870 -0.005 0.000 1.058 103 L CA -0.568 54.270 54.840 -0.003 0.000 0.803 103 L CB 1.169 43.225 42.059 -0.006 0.000 1.212 103 L HN 0.278 nan 8.230 nan 0.000 0.451 104 Q N 1.617 121.413 119.800 -0.006 0.000 2.456 104 Q HA 0.270 4.610 4.340 -0.000 0.000 0.234 104 Q C -0.604 175.389 176.000 -0.012 0.000 1.061 104 Q CA -0.485 55.314 55.803 -0.007 0.000 0.896 104 Q CB 0.785 29.519 28.738 -0.005 0.000 1.233 104 Q HN 0.529 nan 8.270 nan 0.000 0.506 105 V N 2.880 122.786 119.914 -0.013 0.000 2.304 105 V HA 0.004 4.124 4.120 -0.000 0.000 0.239 105 V C 1.062 177.145 176.094 -0.018 0.000 1.201 105 V CA -0.072 62.217 62.300 -0.018 0.000 1.254 105 V CB -0.596 31.218 31.823 -0.016 0.000 1.335 105 V HN 0.726 nan 8.190 nan 0.000 0.491 106 K N 2.905 123.293 120.400 -0.020 0.000 2.013 106 K HA -0.168 4.152 4.320 -0.000 0.000 0.225 106 K C 0.947 177.537 176.600 -0.017 0.000 1.056 106 K CA 2.241 58.518 56.287 -0.017 0.000 0.971 106 K CB -0.192 32.296 32.500 -0.020 0.000 0.731 106 K HN 0.926 nan 8.250 nan 0.000 0.450 107 S N -0.967 114.720 115.700 -0.023 0.000 2.596 107 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 107 S C -0.792 173.792 174.600 -0.026 0.000 1.155 107 S CA -1.139 57.049 58.200 -0.020 0.000 0.827 107 S CB 1.686 64.876 63.200 -0.016 0.000 1.130 107 S HN 0.143 nan 8.310 nan 0.000 0.467 108 I N 1.284 121.843 120.570 -0.019 0.000 2.474 108 I HA 0.665 4.835 4.170 -0.000 0.000 0.294 108 I C -1.211 174.900 176.117 -0.011 0.000 1.005 108 I CA -1.077 60.212 61.300 -0.019 0.000 1.113 108 I CB 2.108 40.100 38.000 -0.013 0.000 1.289 108 I HN 0.486 nan 8.210 nan 0.000 0.436 109 V N 4.174 124.082 119.914 -0.010 0.000 2.569 109 V HA 0.208 4.328 4.120 -0.000 0.000 0.301 109 V C -0.871 175.231 176.094 0.014 0.000 1.044 109 V CA -0.639 61.663 62.300 0.002 0.000 0.874 109 V CB 2.133 33.957 31.823 0.003 0.000 1.002 109 V HN 0.723 nan 8.190 nan 0.000 0.424 110 D N 2.960 123.371 120.400 0.018 0.000 2.256 110 D HA 0.474 5.114 4.640 -0.000 0.000 0.250 110 D C -0.736 175.585 176.300 0.035 0.000 1.093 110 D CA 0.064 54.080 54.000 0.026 0.000 0.882 110 D CB 1.425 42.236 40.800 0.019 0.000 1.185 110 D HN 0.580 nan 8.370 nan 0.000 0.437 111 D N 2.730 123.158 120.400 0.047 0.000 2.429 111 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 111 D C -1.319 175.009 176.300 0.046 0.000 1.257 111 D CA -0.490 53.541 54.000 0.052 0.000 0.890 111 D CB 0.493 41.336 40.800 0.072 0.000 1.267 111 D HN 0.211 nan 8.370 nan 0.000 0.521 112 T N 3.134 117.708 114.554 0.034 0.000 2.767 112 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 112 T C -2.223 172.489 174.700 0.020 0.000 0.973 112 T CA -1.429 60.686 62.100 0.024 0.000 0.996 112 T CB 1.573 70.452 68.868 0.019 0.000 0.927 112 T HN 0.213 nan 8.240 nan 0.000 0.456 113 P HA 0.037 nan 4.420 nan 0.000 0.252 113 P C -0.444 176.852 177.300 -0.006 0.000 1.183 113 P CA -0.005 63.092 63.100 -0.006 0.000 0.973 113 P CB 0.095 31.792 31.700 -0.004 0.000 0.990 114 V N 6.812 126.719 119.914 -0.011 0.000 2.294 114 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 114 V C -1.960 174.101 176.094 -0.055 0.000 1.027 114 V CA -2.331 59.974 62.300 0.009 0.000 0.823 114 V CB 0.984 32.842 31.823 0.058 0.000 1.030 114 V HN 0.386 nan 8.190 nan 0.000 0.457 115 P HA 0.268 nan 4.420 nan 0.000 0.276 115 P C -0.628 176.667 177.300 -0.009 0.000 1.230 115 P CA -0.117 62.913 63.100 -0.116 0.000 0.776 115 P CB 0.559 32.226 31.700 -0.054 0.000 0.888 116 H N 2.055 121.131 119.070 0.009 0.000 2.768 116 H HA 0.185 4.741 4.556 -0.000 0.000 0.228 116 H C 0.135 175.467 175.328 0.007 0.000 1.812 116 H CA -0.485 55.568 56.048 0.008 0.000 1.273 116 H CB -1.578 28.188 29.762 0.007 0.000 1.631 116 H HN 0.560 nan 8.280 nan 0.000 0.526 117 N N 0.202 118.961 118.700 0.099 0.000 2.441 117 N HA -0.154 4.586 4.740 -0.000 0.000 0.292 117 N C 0.623 176.155 175.510 0.037 0.000 1.378 117 N CA 0.269 53.352 53.050 0.056 0.000 0.651 117 N CB -0.248 38.272 38.487 0.054 0.000 0.926 117 N HN 0.690 nan 8.380 nan 0.000 0.517 118 G N 0.493 109.301 108.800 0.014 0.000 2.463 118 G HA2 0.233 4.193 3.960 -0.000 0.000 0.211 118 G HA3 0.233 4.193 3.960 -0.000 0.000 0.211 118 G C 0.371 175.268 174.900 -0.005 0.000 1.881 118 G CA 0.265 45.366 45.100 0.001 0.000 0.722 118 G HN 0.586 nan 8.290 nan 0.000 0.709 119 C N 0.780 120.070 119.300 -0.015 0.000 2.580 119 C HA 0.620 5.080 4.460 -0.000 0.000 0.371 119 C C 0.879 175.859 174.990 -0.016 0.000 1.308 119 C CA -0.663 58.343 59.018 -0.020 0.000 2.428 119 C CB 0.448 28.168 27.740 -0.032 0.000 2.529 119 C HN 0.501 nan 8.230 nan 0.000 0.657 120 R N 1.250 121.740 120.500 -0.017 0.000 2.390 120 R HA 0.342 4.682 4.340 -0.000 0.000 0.291 120 R C -2.366 173.920 176.300 -0.024 0.000 1.070 120 R CA -0.734 55.359 56.100 -0.012 0.000 1.014 120 R CB 0.279 30.574 30.300 -0.009 0.000 1.007 120 R HN 0.559 nan 8.270 nan 0.000 0.466 121 P HA 0.114 nan 4.420 nan 0.000 0.279 121 P C -1.115 176.170 177.300 -0.024 0.000 1.239 121 P CA -0.349 62.735 63.100 -0.027 0.000 0.789 121 P CB 0.627 32.344 31.700 0.028 0.000 0.933 122 K N 2.185 122.538 120.400 -0.078 0.000 2.472 122 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 122 K C 1.405 178.035 176.600 0.049 0.000 1.028 122 K CA 0.151 56.412 56.287 -0.043 0.000 1.045 122 K CB 0.307 32.740 32.500 -0.111 0.000 0.902 122 K HN 0.426 nan 8.250 nan 0.000 0.478 123 K N 3.370 123.793 120.400 0.039 0.000 2.192 123 K HA -0.377 3.943 4.320 -0.000 0.000 0.214 123 K C 1.722 178.373 176.600 0.085 0.000 1.046 123 K CA 1.976 58.293 56.287 0.051 0.000 0.937 123 K CB 0.019 32.538 32.500 0.032 0.000 0.734 123 K HN 0.491 nan 8.250 nan 0.000 0.473 124 K N -0.206 120.277 120.400 0.138 0.000 1.965 124 K HA -0.172 4.148 4.320 -0.000 0.000 0.218 124 K C 1.894 178.601 176.600 0.178 0.000 1.048 124 K CA 2.120 58.506 56.287 0.166 0.000 0.960 124 K CB -0.316 32.352 32.500 0.281 0.000 0.732 124 K HN 0.097 nan 8.250 nan 0.000 0.444 125 F N 1.115 121.036 119.950 -0.048 0.000 2.529 125 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 125 F C 2.484 178.264 175.800 -0.033 0.000 1.114 125 F CA 0.916 58.885 58.000 -0.051 0.000 1.467 125 F CB -0.401 38.570 39.000 -0.048 0.000 1.096 125 F HN 0.228 nan 8.300 nan 0.000 0.586 126 R N 0.727 121.320 120.500 0.156 0.000 2.074 126 R HA -0.007 4.333 4.340 -0.000 0.000 0.218 126 R C 0.613 176.939 176.300 0.042 0.000 1.137 126 R CA 0.121 56.270 56.100 0.082 0.000 0.998 126 R CB 0.043 30.379 30.300 0.060 0.000 0.895 126 R HN -0.282 nan 8.270 nan 0.000 0.442 127 K N 1.395 121.814 120.400 0.031 0.000 4.526 127 K HA -0.231 4.089 4.320 -0.000 0.000 0.273 127 K C -0.421 176.184 176.600 0.008 0.000 0.738 127 K CA 0.735 57.028 56.287 0.011 0.000 0.703 127 K CB -0.958 31.538 32.500 -0.006 0.000 1.970 127 K HN 0.497 nan 8.250 nan 0.000 0.403 128 A N -0.090 122.737 122.820 0.011 0.000 2.939 128 A HA 0.751 5.071 4.320 -0.000 0.000 0.207 128 A C 0.157 177.745 177.584 0.006 0.000 1.881 128 A CA 0.785 52.827 52.037 0.009 0.000 1.796 128 A CB 1.196 20.204 19.000 0.013 0.000 1.411 128 A HN 0.465 nan 8.150 nan 0.000 0.422 129 S N 0.000 115.704 115.700 0.007 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.203 58.200 0.005 0.000 1.107 129 S CB 0.000 63.202 63.200 0.003 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517