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 3ofa_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.111 176.300 -0.315 0.000 0.893 12 R CA 0.000 55.942 56.100 -0.264 0.000 0.921 12 R CB 0.000 30.117 30.300 -0.305 0.000 0.687 13 K N -0.003 120.272 120.400 -0.209 0.000 7.912 13 K HA -0.368 3.952 4.320 -0.000 0.000 0.411 13 K C -0.128 176.447 176.600 -0.041 0.000 0.571 13 K CA 2.640 58.868 56.287 -0.099 0.000 1.414 13 K CB -1.288 31.194 32.500 -0.030 0.000 0.802 13 K HN 1.004 nan 8.250 nan 0.000 1.004 14 Q N -1.982 117.813 119.800 -0.009 0.000 3.234 14 Q HA -0.094 4.246 4.340 -0.000 0.000 0.026 14 Q C -0.286 175.779 176.000 0.108 0.000 1.709 14 Q CA 1.251 57.094 55.803 0.067 0.000 0.241 14 Q CB -0.664 28.088 28.738 0.024 0.000 0.585 14 Q HN 0.540 nan 8.270 nan 0.000 0.322 15 V N 1.777 121.765 119.914 0.124 0.000 3.071 15 V HA 0.256 4.376 4.120 -0.000 0.000 0.244 15 V C 1.037 177.181 176.094 0.082 0.000 1.644 15 V CA 1.971 64.333 62.300 0.103 0.000 1.090 15 V CB 0.157 32.053 31.823 0.121 0.000 0.981 15 V HN 2.044 nan 8.190 nan 0.000 0.422 16 S N 1.349 117.106 115.700 0.096 0.000 1.476 16 S HA -0.257 4.213 4.470 -0.000 0.000 0.242 16 S C -0.123 174.529 174.600 0.086 0.000 0.711 16 S CA 1.878 60.130 58.200 0.087 0.000 1.268 16 S CB -2.184 61.053 63.200 0.062 0.000 1.523 16 S HN 1.257 nan 8.310 nan 0.000 0.510 17 D N 2.636 123.072 120.400 0.060 0.000 2.375 17 D HA 0.799 5.439 4.640 -0.000 0.000 0.247 17 D C 0.354 176.662 176.300 0.013 0.000 1.061 17 D CA 0.115 54.138 54.000 0.037 0.000 0.834 17 D CB 1.251 42.067 40.800 0.026 0.000 1.247 17 D HN 0.795 nan 8.370 nan 0.000 0.489 18 G N -0.193 108.593 108.800 -0.024 0.000 3.058 18 G HA2 0.653 4.613 3.960 -0.000 0.000 0.282 18 G HA3 0.653 4.613 3.960 -0.000 0.000 0.282 18 G C -1.450 173.393 174.900 -0.096 0.000 1.248 18 G CA -0.759 44.309 45.100 -0.053 0.000 0.822 18 G HN 0.463 nan 8.290 nan 0.000 0.579 19 V N -0.404 119.439 119.914 -0.119 0.000 3.007 19 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 19 V C -0.449 175.527 176.094 -0.197 0.000 1.120 19 V CA -0.501 61.695 62.300 -0.173 0.000 0.980 19 V CB 1.936 33.649 31.823 -0.184 0.000 1.033 19 V HN 1.387 nan 8.190 nan 0.000 0.429 20 A N 2.115 124.788 122.820 -0.245 0.000 2.431 20 A HA 0.588 4.908 4.320 -0.000 0.000 0.318 20 A C -0.371 177.103 177.584 -0.183 0.000 1.330 20 A CA -0.487 51.438 52.037 -0.186 0.000 0.804 20 A CB -0.063 18.822 19.000 -0.192 0.000 1.135 20 A HN 0.862 nan 8.150 nan 0.000 0.483 21 H N 2.459 121.502 119.070 -0.045 0.000 2.767 21 H HA 0.362 4.918 4.556 -0.000 0.000 0.316 21 H C -0.138 175.184 175.328 -0.009 0.000 1.059 21 H CA 0.671 56.705 56.048 -0.024 0.000 1.461 21 H CB 1.184 30.939 29.762 -0.012 0.000 1.475 21 H HN 0.744 nan 8.280 nan 0.000 0.531 22 I N 0.328 120.952 120.570 0.091 0.000 2.466 22 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 22 I C -0.401 175.755 176.117 0.065 0.000 1.026 22 I CA -0.857 60.482 61.300 0.064 0.000 1.078 22 I CB 1.809 39.813 38.000 0.007 0.000 1.249 22 I HN 0.452 nan 8.210 nan 0.000 0.429 23 H N 5.655 124.724 119.070 -0.002 0.000 2.508 23 H HA 0.639 5.195 4.556 -0.000 0.000 0.224 23 H C -0.032 175.274 175.328 -0.037 0.000 1.723 23 H CA -0.436 55.598 56.048 -0.022 0.000 1.251 23 H CB 0.596 30.338 29.762 -0.033 0.000 1.627 23 H HN 0.867 nan 8.280 nan 0.000 0.543 24 A N 3.064 125.840 122.820 -0.073 0.000 2.475 24 A HA 0.282 4.602 4.320 -0.000 0.000 0.293 24 A C 0.709 178.202 177.584 -0.152 0.000 1.252 24 A CA 0.137 52.124 52.037 -0.083 0.000 0.920 24 A CB -0.516 18.415 19.000 -0.114 0.000 1.125 24 A HN 0.729 nan 8.150 nan 0.000 0.528 25 S N 1.913 117.595 115.700 -0.031 0.000 2.623 25 S HA 0.568 5.038 4.470 -0.000 0.000 0.278 25 S C 0.684 175.218 174.600 -0.109 0.000 1.148 25 S CA -0.167 58.012 58.200 -0.035 0.000 1.028 25 S CB 0.074 63.365 63.200 0.152 0.000 1.145 25 S HN 0.430 nan 8.310 nan 0.000 0.523 26 F N 1.032 120.994 119.950 0.020 0.000 2.416 26 F HA 0.200 4.727 4.527 -0.000 0.000 0.296 26 F C 1.821 177.628 175.800 0.012 0.000 1.099 26 F CA 0.661 58.667 58.000 0.010 0.000 1.427 26 F CB -0.200 38.804 39.000 0.007 0.000 1.079 26 F HN 0.481 nan 8.300 nan 0.000 0.536 27 N N -1.275 117.539 118.700 0.190 0.000 2.282 27 N HA 0.046 4.786 4.740 -0.000 0.000 0.185 27 N C -0.103 175.454 175.510 0.077 0.000 1.099 27 N CA 0.139 53.260 53.050 0.119 0.000 0.878 27 N CB 0.272 38.819 38.487 0.099 0.000 0.993 27 N HN 0.033 nan 8.380 nan 0.000 0.481 28 N N -1.237 117.505 118.700 0.070 0.000 3.227 28 N HA 0.320 5.060 4.740 -0.000 0.000 0.241 28 N C -2.005 173.535 175.510 0.050 0.000 1.480 28 N CA -0.250 52.832 53.050 0.055 0.000 0.886 28 N CB 1.268 39.791 38.487 0.060 0.000 1.406 28 N HN -0.161 nan 8.380 nan 0.000 0.514 29 T N 0.929 115.513 114.554 0.051 0.000 3.031 29 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 29 T C -0.487 174.256 174.700 0.073 0.000 0.985 29 T CA -0.451 61.681 62.100 0.052 0.000 1.008 29 T CB 0.524 69.402 68.868 0.016 0.000 1.005 29 T HN 0.513 nan 8.240 nan 0.000 0.444 30 I N 1.217 121.839 120.570 0.086 0.000 2.493 30 I HA 0.891 5.061 4.170 -0.000 0.000 0.298 30 I C -1.237 174.937 176.117 0.096 0.000 0.998 30 I CA -0.858 60.490 61.300 0.080 0.000 1.137 30 I CB 1.650 39.648 38.000 -0.002 0.000 1.310 30 I HN 0.380 nan 8.210 nan 0.000 0.445 31 V N 5.047 125.034 119.914 0.122 0.000 2.443 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 31 V C -0.062 176.127 176.094 0.159 0.000 1.021 31 V CA -0.303 62.066 62.300 0.114 0.000 0.848 31 V CB 1.295 33.167 31.823 0.081 0.000 0.998 31 V HN 0.906 nan 8.190 nan 0.000 0.424 32 T N 5.922 120.562 114.554 0.143 0.000 2.855 32 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 32 T C -0.439 174.332 174.700 0.118 0.000 1.007 32 T CA -0.389 61.808 62.100 0.162 0.000 1.009 32 T CB 1.475 70.409 68.868 0.111 0.000 0.983 32 T HN 0.283 nan 8.240 nan 0.000 0.455 33 I N 2.551 123.161 120.570 0.066 0.000 2.359 33 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 33 I C 0.635 176.749 176.117 -0.005 0.000 0.987 33 I CA -0.298 60.996 61.300 -0.011 0.000 1.225 33 I CB 1.315 39.264 38.000 -0.086 0.000 1.366 33 I HN 0.591 nan 8.210 nan 0.000 0.466 34 T N 4.057 118.617 114.554 0.010 0.000 2.883 34 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 34 T C -1.022 173.678 174.700 0.001 0.000 1.158 34 T CA -0.694 61.422 62.100 0.026 0.000 1.007 34 T CB 1.292 70.234 68.868 0.123 0.000 1.186 34 T HN 0.633 nan 8.240 nan 0.000 0.499 35 D N 1.342 121.748 120.400 0.010 0.000 2.371 35 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 35 D C 1.351 177.664 176.300 0.022 0.000 1.218 35 D CA -0.526 53.484 54.000 0.017 0.000 0.945 35 D CB 0.718 41.539 40.800 0.035 0.000 1.137 35 D HN 0.480 nan 8.370 nan 0.000 0.464 36 R N -0.539 119.970 120.500 0.015 0.000 2.113 36 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 36 R C 1.956 178.272 176.300 0.025 0.000 1.142 36 R CA 1.562 57.669 56.100 0.012 0.000 0.953 36 R CB -0.295 30.011 30.300 0.010 0.000 0.860 36 R HN 0.532 nan 8.270 nan 0.000 0.438 37 Q N -0.342 119.475 119.800 0.029 0.000 2.436 37 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 37 Q C 0.609 176.631 176.000 0.037 0.000 0.965 37 Q CA 0.968 56.789 55.803 0.029 0.000 0.910 37 Q CB 0.167 28.921 28.738 0.027 0.000 0.980 37 Q HN 0.501 nan 8.270 nan 0.000 0.491 38 G N 2.003 110.832 108.800 0.049 0.000 3.115 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.291 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.291 38 G C -0.002 174.914 174.900 0.027 0.000 1.012 38 G CA 0.115 45.249 45.100 0.058 0.000 0.929 38 G HN 0.279 nan 8.290 nan 0.000 0.413 39 N N 0.360 119.075 118.700 0.026 0.000 1.952 39 N HA 0.428 5.168 4.740 -0.000 0.000 0.231 39 N C 0.618 176.138 175.510 0.017 0.000 1.378 39 N CA 1.046 54.108 53.050 0.020 0.000 0.828 39 N CB 0.890 39.398 38.487 0.034 0.000 1.097 39 N HN 2.257 nan 8.380 nan 0.000 0.476 40 A N 0.960 123.788 122.820 0.014 0.000 2.412 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.676 40 A C 0.300 177.875 177.584 -0.016 0.000 0.183 40 A CA 0.097 52.143 52.037 0.016 0.000 0.107 40 A CB -1.554 17.465 19.000 0.031 0.000 3.914 40 A HN 0.167 nan 8.150 nan 0.000 0.540 41 L N 1.310 122.476 121.223 -0.095 0.000 2.547 41 L HA 0.537 4.877 4.340 -0.000 0.000 0.218 41 L C 1.352 178.046 176.870 -0.294 0.000 1.048 41 L CA 0.661 55.303 54.840 -0.331 0.000 0.859 41 L CB 0.435 42.179 42.059 -0.525 0.000 1.128 41 L HN 1.289 nan 8.230 nan 0.000 0.483 42 G N -0.751 107.980 108.800 -0.115 0.000 2.660 42 G HA2 0.502 4.462 3.960 -0.000 0.000 0.290 42 G HA3 0.502 4.462 3.960 -0.000 0.000 0.290 42 G C -2.479 172.489 174.900 0.113 0.000 1.432 42 G CA -0.371 44.691 45.100 -0.063 0.000 0.807 42 G HN 0.107 nan 8.290 nan 0.000 0.485 43 W N -0.672 120.608 121.300 -0.034 0.000 3.645 43 W HA 0.709 5.369 4.660 0.000 0.000 0.285 43 W C -1.442 175.073 176.519 -0.007 0.000 1.266 43 W CA -1.050 56.283 57.345 -0.020 0.000 1.212 43 W CB 1.039 30.485 29.460 -0.022 0.000 1.306 43 W HN 1.542 nan 8.180 nan 0.000 0.552 44 A N 2.279 125.355 122.820 0.427 0.000 2.566 44 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 44 A C -0.612 177.179 177.584 0.345 0.000 1.059 44 A CA -0.184 52.058 52.037 0.342 0.000 0.691 44 A CB 1.565 20.596 19.000 0.051 0.000 1.282 44 A HN 1.003 nan 8.150 nan 0.000 0.401 45 T N -1.016 113.746 114.554 0.346 0.000 2.950 45 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 45 T C 1.256 176.069 174.700 0.189 0.000 1.035 45 T CA 0.257 62.489 62.100 0.220 0.000 1.028 45 T CB 1.560 70.536 68.868 0.180 0.000 1.109 45 T HN 1.830 nan 8.240 nan 0.000 0.514 46 A N 1.569 124.482 122.820 0.156 0.000 1.841 46 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 46 A C 2.451 180.221 177.584 0.310 0.000 1.199 46 A CA 2.006 54.158 52.037 0.191 0.000 0.621 46 A CB -1.794 17.256 19.000 0.083 0.000 0.835 46 A HN 1.229 nan 8.150 nan 0.000 0.445 47 G N -0.968 107.967 108.800 0.224 0.000 2.450 47 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 47 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 47 G C 1.473 176.498 174.900 0.209 0.000 1.130 47 G CA 1.339 46.585 45.100 0.244 0.000 0.760 47 G HN 0.799 nan 8.290 nan 0.000 0.557 48 G N 0.507 109.417 108.800 0.183 0.000 2.422 48 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 48 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 48 G C 1.654 176.604 174.900 0.084 0.000 1.146 48 G CA 1.089 46.280 45.100 0.153 0.000 0.769 48 G HN 0.404 nan 8.290 nan 0.000 0.547 49 S N 0.895 116.645 115.700 0.083 0.000 2.942 49 S HA 0.451 4.921 4.470 -0.000 0.000 0.244 49 S C 1.204 175.627 174.600 -0.296 0.000 1.011 49 S CA 0.477 58.645 58.200 -0.053 0.000 1.102 49 S CB -0.493 62.703 63.200 -0.005 0.000 0.812 49 S HN 1.113 nan 8.310 nan 0.000 0.486 50 G N 2.262 110.947 108.800 -0.192 0.000 2.785 50 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 50 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 50 G C -0.096 174.764 174.900 -0.066 0.000 1.251 50 G CA -0.553 44.375 45.100 -0.287 0.000 1.129 50 G HN 0.618 nan 8.290 nan 0.000 0.573 51 F N 1.465 121.461 119.950 0.077 0.000 2.321 51 F HA 0.307 4.834 4.527 -0.000 0.000 0.355 51 F C 0.884 176.726 175.800 0.069 0.000 0.888 51 F CA 0.249 58.296 58.000 0.079 0.000 1.127 51 F CB -0.056 39.012 39.000 0.113 0.000 0.867 51 F HN 0.587 nan 8.300 nan 0.000 0.589 52 R N 1.695 122.371 120.500 0.293 0.000 2.799 52 R HA 0.703 5.043 4.340 -0.000 0.000 0.270 52 R C 0.396 176.764 176.300 0.113 0.000 1.010 52 R CA -0.356 55.849 56.100 0.175 0.000 0.916 52 R CB 1.314 31.691 30.300 0.129 0.000 1.228 52 R HN 1.195 nan 8.270 nan 0.000 0.469 53 G N 0.334 109.180 108.800 0.078 0.000 2.527 53 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.227 53 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.227 53 G C 0.677 175.599 174.900 0.037 0.000 1.291 53 G CA 0.388 45.520 45.100 0.053 0.000 0.904 53 G HN 0.715 nan 8.290 nan 0.000 0.577 54 S N 0.108 115.825 115.700 0.028 0.000 2.465 54 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 54 S C 2.127 176.725 174.600 -0.004 0.000 1.000 54 S CA 1.853 60.063 58.200 0.016 0.000 0.964 54 S CB -0.220 62.989 63.200 0.014 0.000 0.763 54 S HN 0.719 nan 8.310 nan 0.000 0.512 55 R N 2.374 122.875 120.500 0.002 0.000 2.070 55 R HA -0.067 4.272 4.340 -0.000 0.000 0.232 55 R C 2.439 178.640 176.300 -0.167 0.000 1.138 55 R CA 1.904 57.982 56.100 -0.037 0.000 0.936 55 R CB -0.604 29.738 30.300 0.070 0.000 0.839 55 R HN 0.822 nan 8.270 nan 0.000 0.429 56 K N 0.167 120.510 120.400 -0.095 0.000 2.515 56 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 56 K C 1.144 177.686 176.600 -0.096 0.000 1.038 56 K CA 1.264 57.467 56.287 -0.140 0.000 0.967 56 K CB 0.131 32.666 32.500 0.058 0.000 0.780 56 K HN -0.139 nan 8.250 nan 0.000 0.483 57 S N 1.198 116.867 115.700 -0.051 0.000 2.671 57 S HA -0.017 4.453 4.470 -0.000 0.000 0.220 57 S C 0.338 174.924 174.600 -0.024 0.000 0.951 57 S CA 0.255 58.449 58.200 -0.011 0.000 0.932 57 S CB 0.021 63.238 63.200 0.029 0.000 0.777 57 S HN 0.621 nan 8.310 nan 0.000 0.508 58 T N -0.039 114.474 114.554 -0.068 0.000 2.928 58 T HA 0.342 4.692 4.350 -0.000 0.000 0.284 58 T C -1.839 172.847 174.700 -0.023 0.000 1.008 58 T CA -2.008 60.073 62.100 -0.031 0.000 1.057 58 T CB 1.628 70.488 68.868 -0.013 0.000 1.018 58 T HN -0.146 nan 8.240 nan 0.000 0.493 59 P HA -0.125 nan 4.420 nan 0.000 0.216 59 P C 1.441 178.755 177.300 0.023 0.000 1.150 59 P CA 0.871 63.976 63.100 0.009 0.000 0.837 59 P CB -0.135 31.581 31.700 0.027 0.000 0.786 60 F N 1.933 121.843 119.950 -0.066 0.000 2.043 60 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 60 F C 2.386 178.148 175.800 -0.064 0.000 1.118 60 F CA 2.188 60.158 58.000 -0.049 0.000 1.202 60 F CB -1.206 37.761 39.000 -0.055 0.000 0.965 60 F HN -0.041 nan 8.300 nan 0.000 0.482 61 A N 0.780 123.464 122.820 -0.227 0.000 1.884 61 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 61 A C 2.470 179.940 177.584 -0.191 0.000 1.197 61 A CA 2.797 54.557 52.037 -0.461 0.000 0.637 61 A CB -1.829 16.782 19.000 -0.650 0.000 0.827 61 A HN 0.713 nan 8.150 nan 0.000 0.450 62 A N -0.823 121.921 122.820 -0.127 0.000 1.948 62 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 62 A C 2.194 179.733 177.584 -0.075 0.000 1.177 62 A CA 2.227 54.228 52.037 -0.060 0.000 0.636 62 A CB -0.696 18.276 19.000 -0.045 0.000 0.815 62 A HN 0.777 nan 8.150 nan 0.000 0.449 63 Q N -0.137 119.576 119.800 -0.144 0.000 1.956 63 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 63 Q C 2.051 177.967 176.000 -0.141 0.000 0.998 63 Q CA 3.055 58.770 55.803 -0.147 0.000 0.855 63 Q CB -0.568 28.051 28.738 -0.200 0.000 0.928 63 Q HN 0.664 nan 8.270 nan 0.000 0.418 64 V N 0.491 120.259 119.914 -0.243 0.000 2.380 64 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 64 V C 2.117 178.194 176.094 -0.028 0.000 1.063 64 V CA 2.450 64.671 62.300 -0.132 0.000 1.055 64 V CB -1.228 30.519 31.823 -0.128 0.000 0.657 64 V HN 0.568 nan 8.190 nan 0.000 0.455 65 A N 0.732 123.560 122.820 0.014 0.000 1.849 65 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 65 A C 2.645 180.250 177.584 0.034 0.000 1.202 65 A CA 3.221 55.289 52.037 0.052 0.000 0.629 65 A CB -1.627 17.422 19.000 0.082 0.000 0.834 65 A HN 1.257 nan 8.150 nan 0.000 0.447 66 A N -0.579 122.254 122.820 0.021 0.000 1.958 66 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 66 A C 1.914 179.519 177.584 0.036 0.000 1.178 66 A CA 2.122 54.175 52.037 0.025 0.000 0.642 66 A CB -0.665 18.343 19.000 0.012 0.000 0.816 66 A HN 0.719 nan 8.150 nan 0.000 0.453 67 E N -0.846 119.364 120.200 0.017 0.000 2.028 67 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 67 E C 2.317 178.928 176.600 0.018 0.000 0.988 67 E CA 1.036 57.448 56.400 0.020 0.000 0.799 67 E CB -0.190 29.507 29.700 -0.005 0.000 0.755 67 E HN 0.537 nan 8.360 nan 0.000 0.447 68 R N 0.054 120.554 120.500 0.001 0.000 2.193 68 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 68 R C 2.373 178.662 176.300 -0.018 0.000 1.110 68 R CA 0.704 56.794 56.100 -0.017 0.000 0.988 68 R CB -0.390 29.890 30.300 -0.033 0.000 0.871 68 R HN 0.274 nan 8.270 nan 0.000 0.458 69 C N 0.016 119.322 119.300 0.009 0.000 2.485 69 C HA 0.183 4.643 4.460 -0.000 0.000 0.278 69 C C 2.753 177.769 174.990 0.044 0.000 1.356 69 C CA 0.582 59.608 59.018 0.014 0.000 1.747 69 C CB -0.588 27.179 27.740 0.044 0.000 2.001 69 C HN 0.540 nan 8.230 nan 0.000 0.501 70 A N -0.448 122.427 122.820 0.091 0.000 2.066 70 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 70 A C 1.113 178.776 177.584 0.132 0.000 1.157 70 A CA 1.171 53.330 52.037 0.203 0.000 0.670 70 A CB -0.447 18.717 19.000 0.274 0.000 0.804 70 A HN 0.738 nan 8.150 nan 0.000 0.453 71 D N -2.101 118.333 120.400 0.057 0.000 2.348 71 D HA 0.401 5.041 4.640 -0.000 0.000 0.249 71 D C 0.859 177.164 176.300 0.008 0.000 1.110 71 D CA 0.584 54.598 54.000 0.025 0.000 0.967 71 D CB 1.233 42.032 40.800 -0.001 0.000 1.139 71 D HN 0.620 nan 8.370 nan 0.000 0.466 72 A N 0.972 123.795 122.820 0.005 0.000 3.153 72 A HA -0.238 4.082 4.320 -0.000 0.000 0.265 72 A C 1.143 178.734 177.584 0.010 0.000 1.212 72 A CA 1.912 53.943 52.037 -0.010 0.000 1.018 72 A CB -2.240 16.715 19.000 -0.074 0.000 1.130 72 A HN 1.069 nan 8.150 nan 0.000 0.873 73 V N -4.743 115.195 119.914 0.041 0.000 3.332 73 V HA 0.415 4.535 4.120 -0.000 0.000 0.263 73 V C 1.317 177.485 176.094 0.124 0.000 1.562 73 V CA 1.412 63.725 62.300 0.022 0.000 1.040 73 V CB -0.179 31.617 31.823 -0.045 0.000 0.857 73 V HN 0.379 nan 8.190 nan 0.000 0.428 74 K N 0.649 121.141 120.400 0.154 0.000 2.555 74 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 74 K C 1.777 178.474 176.600 0.162 0.000 1.032 74 K CA 0.651 57.039 56.287 0.169 0.000 1.004 74 K CB 0.060 32.611 32.500 0.086 0.000 0.804 74 K HN 0.529 nan 8.250 nan 0.000 0.496 75 E N -0.094 120.230 120.200 0.207 0.000 2.110 75 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 75 E C 0.957 177.678 176.600 0.201 0.000 0.988 75 E CA 1.197 57.707 56.400 0.183 0.000 0.804 75 E CB -0.080 29.733 29.700 0.187 0.000 0.745 75 E HN 0.433 nan 8.360 nan 0.000 0.458 76 Y N 0.176 120.497 120.300 0.035 0.000 2.578 76 Y HA 0.168 4.718 4.550 -0.000 0.000 0.297 76 Y C 1.385 177.312 175.900 0.045 0.000 1.176 76 Y CA 0.398 58.520 58.100 0.037 0.000 1.315 76 Y CB -0.507 37.978 38.460 0.042 0.000 1.031 76 Y HN 0.015 nan 8.280 nan 0.000 0.524 77 G N 1.752 110.671 108.800 0.198 0.000 2.370 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.293 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.293 77 G C 0.081 175.067 174.900 0.143 0.000 0.992 77 G CA 0.371 45.546 45.100 0.125 0.000 1.247 77 G HN 0.463 nan 8.290 nan 0.000 0.505 78 I N -2.293 118.399 120.570 0.205 0.000 2.677 78 I HA 0.719 4.889 4.170 -0.000 0.000 0.305 78 I C 0.805 177.103 176.117 0.303 0.000 0.988 78 I CA -1.066 60.381 61.300 0.245 0.000 1.260 78 I CB 1.535 39.687 38.000 0.254 0.000 1.410 78 I HN 0.039 nan 8.210 nan 0.000 0.523 79 K N 1.724 122.284 120.400 0.267 0.000 2.494 79 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 79 K C -0.431 176.362 176.600 0.322 0.000 1.338 79 K CA 0.223 56.645 56.287 0.226 0.000 0.935 79 K CB 0.148 32.705 32.500 0.096 0.000 1.514 79 K HN 0.800 nan 8.250 nan 0.000 0.490 80 N N 2.133 120.949 118.700 0.193 0.000 2.399 80 N HA 0.363 5.103 4.740 -0.000 0.000 0.280 80 N C -0.880 174.653 175.510 0.038 0.000 1.008 80 N CA -0.743 52.383 53.050 0.127 0.000 0.894 80 N CB 1.161 39.693 38.487 0.074 0.000 1.273 80 N HN 0.181 nan 8.380 nan 0.000 0.486 81 L N -1.332 119.868 121.223 -0.038 0.000 2.401 81 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 81 L C -0.347 176.450 176.870 -0.122 0.000 0.991 81 L CA -0.973 53.791 54.840 -0.126 0.000 0.818 81 L CB 2.140 44.032 42.059 -0.278 0.000 1.321 81 L HN 0.377 nan 8.230 nan 0.000 0.413 82 E N 2.523 122.655 120.200 -0.113 0.000 2.349 82 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 82 E C -0.742 175.766 176.600 -0.154 0.000 1.064 82 E CA -0.719 55.615 56.400 -0.109 0.000 0.886 82 E CB 2.461 32.107 29.700 -0.090 0.000 1.036 82 E HN 0.472 nan 8.360 nan 0.000 0.413 83 V N 2.353 122.185 119.914 -0.136 0.000 2.547 83 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 83 V C 0.128 176.123 176.094 -0.164 0.000 1.040 83 V CA -0.652 61.556 62.300 -0.154 0.000 0.913 83 V CB 1.268 33.026 31.823 -0.107 0.000 0.992 83 V HN 0.641 nan 8.190 nan 0.000 0.449 84 M N 4.474 123.949 119.600 -0.208 0.000 2.035 84 M HA 0.423 4.903 4.480 -0.000 0.000 0.286 84 M C -1.233 175.017 176.300 -0.083 0.000 0.907 84 M CA -0.377 54.825 55.300 -0.165 0.000 0.935 84 M CB 1.842 34.286 32.600 -0.260 0.000 1.557 84 M HN 0.341 nan 8.290 nan 0.000 0.426 85 V N 3.212 123.087 119.914 -0.065 0.000 2.465 85 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 85 V C -0.033 176.019 176.094 -0.069 0.000 1.045 85 V CA -0.425 61.838 62.300 -0.060 0.000 0.938 85 V CB 1.710 33.492 31.823 -0.068 0.000 0.986 85 V HN 0.676 nan 8.190 nan 0.000 0.467 86 K N 2.578 122.915 120.400 -0.104 0.000 2.371 86 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 86 K C 0.067 176.506 176.600 -0.268 0.000 0.934 86 K CA 0.149 56.334 56.287 -0.170 0.000 0.798 86 K CB 1.888 34.277 32.500 -0.186 0.000 1.204 86 K HN 1.101 nan 8.250 nan 0.000 0.427 87 G N 3.732 112.390 108.800 -0.236 0.000 2.757 87 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 87 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 87 G C -2.578 172.172 174.900 -0.249 0.000 1.452 87 G CA -0.748 44.201 45.100 -0.252 0.000 0.922 87 G HN 0.439 nan 8.290 nan 0.000 0.588 88 P HA 0.559 nan 4.420 nan 0.000 0.337 88 P C 0.955 177.919 177.300 -0.561 0.000 1.340 88 P CA 1.271 64.146 63.100 -0.375 0.000 0.764 88 P CB 0.060 31.526 31.700 -0.389 0.000 1.718 89 G N -0.921 107.457 108.800 -0.705 0.000 2.755 89 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 89 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 89 G C -2.755 171.993 174.900 -0.254 0.000 1.427 89 G CA -0.476 44.273 45.100 -0.584 0.000 0.873 89 G HN 0.598 nan 8.290 nan 0.000 0.580 90 P HA 0.329 nan 4.420 nan 0.000 0.271 90 P C 1.246 178.501 177.300 -0.074 0.000 1.238 90 P CA 1.624 64.679 63.100 -0.076 0.000 0.794 90 P CB 0.186 31.864 31.700 -0.036 0.000 0.959 91 G N 0.591 109.360 108.800 -0.051 0.000 2.175 91 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 91 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 91 G C 1.122 175.990 174.900 -0.054 0.000 0.979 91 G CA 0.606 45.679 45.100 -0.046 0.000 0.663 91 G HN 0.694 nan 8.290 nan 0.000 0.533 92 R N 0.354 120.811 120.500 -0.072 0.000 2.299 92 R HA 0.221 4.561 4.340 -0.000 0.000 0.197 92 R C 1.842 178.107 176.300 -0.059 0.000 0.971 92 R CA 1.481 57.532 56.100 -0.081 0.000 1.030 92 R CB 0.008 30.241 30.300 -0.113 0.000 0.932 92 R HN 0.617 nan 8.270 nan 0.000 0.477 93 E N -1.547 118.626 120.200 -0.045 0.000 2.684 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.204 93 E C 1.193 177.780 176.600 -0.021 0.000 0.900 93 E CA 0.248 56.630 56.400 -0.031 0.000 1.481 93 E CB 0.009 29.693 29.700 -0.026 0.000 1.468 93 E HN 0.125 nan 8.360 nan 0.000 0.778 94 S N -0.122 115.567 115.700 -0.019 0.000 2.462 94 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 94 S C 1.848 176.438 174.600 -0.017 0.000 1.003 94 S CA 1.975 60.168 58.200 -0.011 0.000 0.970 94 S CB -0.397 62.798 63.200 -0.009 0.000 0.762 94 S HN 0.354 nan 8.310 nan 0.000 0.510 95 T N 1.387 115.928 114.554 -0.022 0.000 2.894 95 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 95 T C 1.701 176.392 174.700 -0.014 0.000 1.043 95 T CA 1.097 63.185 62.100 -0.020 0.000 1.141 95 T CB -0.438 68.416 68.868 -0.023 0.000 0.873 95 T HN 0.668 nan 8.240 nan 0.000 0.449 96 I N -0.056 120.503 120.570 -0.017 0.000 2.394 96 I HA -0.038 4.131 4.170 -0.000 0.000 0.251 96 I C 2.378 178.499 176.117 0.007 0.000 1.136 96 I CA 0.971 62.264 61.300 -0.012 0.000 1.425 96 I CB -0.276 37.713 38.000 -0.019 0.000 1.079 96 I HN -0.032 nan 8.210 nan 0.000 0.425 97 R N 2.310 122.814 120.500 0.005 0.000 2.196 97 R HA -0.176 4.164 4.340 -0.000 0.000 0.227 97 R C 2.071 178.386 176.300 0.025 0.000 1.108 97 R CA 2.157 58.266 56.100 0.014 0.000 0.884 97 R CB -1.620 28.688 30.300 0.012 0.000 0.839 97 R HN 0.564 nan 8.270 nan 0.000 0.431 98 A N 0.469 123.302 122.820 0.022 0.000 2.346 98 A HA 0.092 4.412 4.320 -0.000 0.000 0.242 98 A C 1.637 179.257 177.584 0.060 0.000 1.323 98 A CA 0.209 52.265 52.037 0.031 0.000 0.940 98 A CB -0.212 18.795 19.000 0.012 0.000 0.943 98 A HN 0.204 nan 8.150 nan 0.000 0.501 99 L N -0.695 120.570 121.223 0.069 0.000 2.515 99 L HA 0.143 4.483 4.340 -0.000 0.000 0.202 99 L C 2.085 179.073 176.870 0.196 0.000 1.056 99 L CA 1.385 56.297 54.840 0.120 0.000 0.847 99 L CB -0.474 41.603 42.059 0.031 0.000 1.131 99 L HN 0.568 nan 8.230 nan 0.000 0.484 100 N N 1.096 119.864 118.700 0.113 0.000 2.039 100 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 100 N C 0.920 176.493 175.510 0.105 0.000 1.044 100 N CA 1.400 54.521 53.050 0.118 0.000 0.847 100 N CB -0.086 38.437 38.487 0.060 0.000 1.030 100 N HN 0.265 nan 8.380 nan 0.000 0.422 101 A N -0.224 122.636 122.820 0.067 0.000 3.077 101 A HA 0.559 4.879 4.320 -0.000 0.000 0.255 101 A C 0.663 178.268 177.584 0.037 0.000 1.728 101 A CA 0.355 52.416 52.037 0.041 0.000 1.383 101 A CB -0.820 18.197 19.000 0.030 0.000 1.097 101 A HN 0.611 nan 8.150 nan 0.000 0.634 102 A N -0.757 122.083 122.820 0.034 0.000 2.654 102 A HA 0.505 4.825 4.320 -0.000 0.000 0.203 102 A C 1.054 178.557 177.584 -0.135 0.000 1.306 102 A CA 0.700 52.736 52.037 -0.000 0.000 1.041 102 A CB -0.293 18.752 19.000 0.074 0.000 1.217 102 A HN 2.042 nan 8.150 nan 0.000 0.510 103 G N -1.084 107.598 108.800 -0.197 0.000 2.174 103 G HA2 0.063 4.023 3.960 -0.000 0.000 0.140 103 G HA3 0.063 4.023 3.960 -0.000 0.000 0.140 103 G C -0.530 173.988 174.900 -0.636 0.000 1.031 103 G CA -0.096 44.751 45.100 -0.421 0.000 0.728 103 G HN 0.483 nan 8.290 nan 0.000 0.496 104 F N -0.019 119.929 119.950 -0.003 0.000 2.556 104 F HA 0.624 5.151 4.527 0.000 0.000 0.314 104 F C 0.594 176.391 175.800 -0.005 0.000 1.106 104 F CA -1.250 56.748 58.000 -0.004 0.000 0.911 104 F CB 1.963 40.959 39.000 -0.007 0.000 1.190 104 F HN -0.037 nan 8.300 nan 0.000 0.448 105 R N 4.436 125.061 120.500 0.208 0.000 4.231 105 R HA 0.252 4.592 4.340 -0.000 0.000 0.250 105 R C 0.012 176.366 176.300 0.091 0.000 1.600 105 R CA -0.328 55.838 56.100 0.110 0.000 1.523 105 R CB -0.267 30.078 30.300 0.075 0.000 1.422 105 R HN 0.746 nan 8.270 nan 0.000 0.759 106 I N 3.145 123.767 120.570 0.087 0.000 3.045 106 I HA -0.149 4.021 4.170 -0.000 0.000 0.306 106 I C 0.133 176.255 176.117 0.009 0.000 1.232 106 I CA 1.261 62.577 61.300 0.026 0.000 1.415 106 I CB 0.754 38.760 38.000 0.011 0.000 1.364 106 I HN 0.540 nan 8.210 nan 0.000 0.538 107 T N 7.747 122.297 114.554 -0.008 0.000 2.764 107 T HA 0.033 4.383 4.350 -0.000 0.000 0.243 107 T C 0.418 175.108 174.700 -0.017 0.000 1.065 107 T CA 0.653 62.748 62.100 -0.008 0.000 1.219 107 T CB -0.190 68.672 68.868 -0.011 0.000 0.918 107 T HN 0.734 nan 8.240 nan 0.000 0.409 108 N N 0.114 118.796 118.700 -0.030 0.000 2.284 108 N HA 0.600 5.340 4.740 -0.000 0.000 0.300 108 N C -1.344 174.138 175.510 -0.046 0.000 1.047 108 N CA -0.511 52.520 53.050 -0.032 0.000 0.821 108 N CB 2.108 40.578 38.487 -0.029 0.000 1.337 108 N HN 0.212 nan 8.380 nan 0.000 0.482 109 I N 0.840 121.386 120.570 -0.040 0.000 2.676 109 I HA 0.524 4.694 4.170 -0.000 0.000 0.309 109 I C 0.204 176.294 176.117 -0.044 0.000 0.990 109 I CA -0.520 60.751 61.300 -0.048 0.000 1.168 109 I CB 1.815 39.791 38.000 -0.040 0.000 1.343 109 I HN 0.629 nan 8.210 nan 0.000 0.482 110 T N -0.767 113.757 114.554 -0.051 0.000 2.821 110 T HA 0.347 4.697 4.350 -0.000 0.000 0.306 110 T C -1.406 173.268 174.700 -0.043 0.000 1.313 110 T CA -0.912 61.163 62.100 -0.041 0.000 1.012 110 T CB 2.261 71.104 68.868 -0.041 0.000 1.298 110 T HN 0.559 nan 8.240 nan 0.000 0.502 111 D N 0.794 121.174 120.400 -0.033 0.000 2.375 111 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 111 D C 0.589 176.873 176.300 -0.026 0.000 1.061 111 D CA -0.680 53.299 54.000 -0.035 0.000 0.834 111 D CB 2.085 42.864 40.800 -0.034 0.000 1.247 111 D HN 0.660 nan 8.370 nan 0.000 0.489 112 V N 0.792 120.690 119.914 -0.028 0.000 3.166 112 V HA 0.220 4.340 4.120 -0.000 0.000 0.332 112 V C 0.816 176.896 176.094 -0.023 0.000 1.434 112 V CA -0.067 62.224 62.300 -0.014 0.000 1.121 112 V CB -0.479 31.347 31.823 0.004 0.000 1.062 112 V HN 0.623 nan 8.190 nan 0.000 0.489 113 T N 1.112 115.641 114.554 -0.042 0.000 2.871 113 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 113 T C -1.980 172.701 174.700 -0.033 0.000 0.998 113 T CA -0.312 61.754 62.100 -0.057 0.000 1.162 113 T CB 0.230 69.056 68.868 -0.070 0.000 0.947 113 T HN 0.434 nan 8.240 nan 0.000 0.536 114 P HA 0.435 nan 4.420 nan 0.000 0.275 114 P C -0.744 176.543 177.300 -0.021 0.000 1.227 114 P CA -0.646 62.438 63.100 -0.026 0.000 0.781 114 P CB 0.421 32.106 31.700 -0.025 0.000 0.906 115 I N 4.271 124.825 120.570 -0.027 0.000 2.493 115 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 115 I C -2.155 173.921 176.117 -0.069 0.000 1.045 115 I CA -2.593 58.703 61.300 -0.007 0.000 1.106 115 I CB 1.249 39.279 38.000 0.050 0.000 1.216 115 I HN 0.236 nan 8.210 nan 0.000 0.459 116 P HA 0.152 nan 4.420 nan 0.000 0.268 116 P C -0.144 177.148 177.300 -0.014 0.000 1.205 116 P CA -0.031 62.997 63.100 -0.121 0.000 0.771 116 P CB 0.664 32.337 31.700 -0.044 0.000 0.858 117 H N 1.800 120.871 119.070 0.002 0.000 2.842 117 H HA 0.168 4.724 4.556 -0.000 0.000 0.312 117 H C 0.220 175.549 175.328 0.002 0.000 1.137 117 H CA -0.404 55.645 56.048 0.002 0.000 1.176 117 H CB -1.403 28.360 29.762 0.001 0.000 1.361 117 H HN 0.549 nan 8.280 nan 0.000 0.557 118 N N 0.171 118.924 118.700 0.088 0.000 2.623 118 N HA -0.123 4.617 4.740 -0.000 0.000 0.271 118 N C 0.726 176.255 175.510 0.030 0.000 1.206 118 N CA 0.332 53.411 53.050 0.048 0.000 0.666 118 N CB -0.532 37.983 38.487 0.047 0.000 0.887 118 N HN 0.650 nan 8.380 nan 0.000 0.554 119 G N 0.019 108.826 108.800 0.012 0.000 2.764 119 G HA2 0.142 4.102 3.960 -0.000 0.000 0.218 119 G HA3 0.142 4.102 3.960 -0.000 0.000 0.218 119 G C 0.642 175.543 174.900 0.002 0.000 1.304 119 G CA 0.462 45.565 45.100 0.004 0.000 0.847 119 G HN 0.532 nan 8.290 nan 0.000 0.610 120 C N 0.382 119.681 119.300 -0.002 0.000 2.480 120 C HA 0.630 5.090 4.460 -0.000 0.000 0.358 120 C C 0.753 175.744 174.990 0.002 0.000 1.309 120 C CA -0.616 58.401 59.018 -0.001 0.000 2.465 120 C CB 0.757 28.495 27.740 -0.003 0.000 2.379 120 C HN 0.466 nan 8.230 nan 0.000 0.642 121 R N 2.147 122.647 120.500 0.001 0.000 2.207 121 R HA 0.334 4.674 4.340 -0.000 0.000 0.334 121 R C -2.209 174.091 176.300 0.002 0.000 1.013 121 R CA -0.739 55.362 56.100 0.002 0.000 0.858 121 R CB 0.545 30.846 30.300 0.001 0.000 1.094 121 R HN 0.628 nan 8.270 nan 0.000 0.457 122 P HA 0.167 nan 4.420 nan 0.000 0.271 122 P C -2.521 174.778 177.300 -0.001 0.000 1.216 122 P CA -1.104 61.997 63.100 0.002 0.000 0.776 122 P CB 0.264 31.966 31.700 0.004 0.000 0.881 123 P HA 0.020 nan 4.420 nan 0.000 0.266 123 P C 1.053 178.348 177.300 -0.009 0.000 1.215 123 P CA -0.095 63.002 63.100 -0.005 0.000 0.763 123 P CB 0.920 32.616 31.700 -0.006 0.000 0.806 124 K N 3.243 123.638 120.400 -0.008 0.000 1.986 124 K HA -0.192 4.128 4.320 -0.000 0.000 0.230 124 K C 1.187 177.779 176.600 -0.013 0.000 1.048 124 K CA 1.724 58.006 56.287 -0.009 0.000 1.008 124 K CB -0.486 32.010 32.500 -0.008 0.000 0.737 124 K HN 0.619 nan 8.250 nan 0.000 0.447 125 K N 1.132 121.524 120.400 -0.014 0.000 2.296 125 K HA -0.170 4.150 4.320 -0.000 0.000 0.259 125 K C -0.022 176.564 176.600 -0.023 0.000 1.000 125 K CA 0.730 57.007 56.287 -0.016 0.000 0.844 125 K CB 0.118 32.609 32.500 -0.014 0.000 1.008 125 K HN 0.346 nan 8.250 nan 0.000 0.532 126 R N -0.638 119.848 120.500 -0.024 0.000 2.799 126 R HA -0.069 4.271 4.340 -0.000 0.000 0.335 126 R C -0.935 175.349 176.300 -0.027 0.000 1.025 126 R CA -0.046 56.036 56.100 -0.031 0.000 0.714 126 R CB -1.474 28.800 30.300 -0.043 0.000 1.707 126 R HN 0.663 nan 8.270 nan 0.000 0.424 127 R N 1.084 121.572 120.500 -0.021 0.000 2.387 127 R HA 0.297 4.637 4.340 -0.000 0.000 0.321 127 R C 0.478 176.768 176.300 -0.018 0.000 1.174 127 R CA 0.141 56.231 56.100 -0.018 0.000 1.002 127 R CB 0.324 30.616 30.300 -0.013 0.000 1.028 127 R HN 0.236 nan 8.270 nan 0.000 0.482 128 V N 0.000 119.902 119.914 -0.020 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 128 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556