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 2i2u_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 0.000 176.191 176.300 -0.182 0.000 0.893 12 R CA 0.000 55.947 56.100 -0.255 0.000 0.921 12 R CB 0.000 30.083 30.300 -0.361 0.000 0.687 13 K N 0.760 121.050 120.400 -0.183 0.000 2.464 13 K HA 0.256 4.576 4.320 -0.000 0.000 0.206 13 K C -0.661 176.012 176.600 0.122 0.000 1.186 13 K CA 0.053 56.362 56.287 0.036 0.000 0.990 13 K CB 0.742 33.364 32.500 0.204 0.000 1.003 13 K HN 0.089 nan 8.250 nan 0.000 0.562 14 Q N -0.168 119.725 119.800 0.155 0.000 2.398 14 Q HA -0.137 4.203 4.340 -0.000 0.000 0.355 14 Q C 0.344 176.438 176.000 0.156 0.000 1.334 14 Q CA 0.408 56.300 55.803 0.149 0.000 0.993 14 Q CB -2.034 26.750 28.738 0.078 0.000 1.112 14 Q HN 0.064 nan 8.270 nan 0.000 0.305 15 V N -0.290 119.733 119.914 0.181 0.000 3.052 15 V HA -0.090 4.030 4.120 -0.000 0.000 0.254 15 V C 1.724 177.854 176.094 0.061 0.000 1.100 15 V CA 1.253 63.609 62.300 0.092 0.000 1.112 15 V CB 0.157 31.989 31.823 0.015 0.000 0.738 15 V HN 1.031 nan 8.190 nan 0.000 0.469 16 S N 0.593 116.340 115.700 0.078 0.000 2.025 16 S HA -0.262 4.208 4.470 -0.000 0.000 0.231 16 S C 0.213 174.846 174.600 0.055 0.000 1.075 16 S CA 1.808 60.048 58.200 0.066 0.000 1.586 16 S CB -1.352 61.877 63.200 0.049 0.000 2.055 16 S HN 0.961 nan 8.310 nan 0.000 0.569 17 D N -0.068 120.347 120.400 0.025 0.000 2.474 17 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 17 D C -0.126 176.144 176.300 -0.050 0.000 1.323 17 D CA 0.080 54.078 54.000 -0.003 0.000 0.915 17 D CB 0.356 41.157 40.800 0.003 0.000 1.487 17 D HN 0.501 nan 8.370 nan 0.000 0.524 18 G N 0.654 109.397 108.800 -0.095 0.000 2.348 18 G HA2 0.486 4.446 3.960 -0.000 0.000 0.312 18 G HA3 0.486 4.446 3.960 -0.000 0.000 0.312 18 G C 0.645 175.435 174.900 -0.183 0.000 1.126 18 G CA -0.740 44.276 45.100 -0.140 0.000 0.865 18 G HN 0.489 nan 8.290 nan 0.000 0.474 19 V N 0.545 120.347 119.914 -0.187 0.000 2.529 19 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 19 V C 0.713 176.548 176.094 -0.431 0.000 1.028 19 V CA -0.545 61.572 62.300 -0.305 0.000 1.074 19 V CB 0.440 32.056 31.823 -0.344 0.000 0.958 19 V HN 0.998 nan 8.190 nan 0.000 0.481 20 A N 5.503 128.085 122.820 -0.397 0.000 2.366 20 A HA 0.508 4.828 4.320 -0.000 0.000 0.322 20 A C 0.130 177.526 177.584 -0.313 0.000 1.397 20 A CA -0.583 51.270 52.037 -0.306 0.000 0.984 20 A CB -0.308 18.551 19.000 -0.236 0.000 1.149 20 A HN 0.978 nan 8.150 nan 0.000 0.540 21 H N 2.499 121.541 119.070 -0.047 0.000 2.525 21 H HA 0.532 5.088 4.556 -0.000 0.000 0.339 21 H C -0.186 175.142 175.328 -0.001 0.000 1.109 21 H CA 0.156 56.187 56.048 -0.028 0.000 1.352 21 H CB 1.404 31.141 29.762 -0.042 0.000 1.461 21 H HN 0.705 nan 8.280 nan 0.000 0.533 22 I N -0.231 120.414 120.570 0.125 0.000 2.607 22 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 22 I C -0.975 175.227 176.117 0.143 0.000 1.129 22 I CA -0.927 60.437 61.300 0.106 0.000 1.042 22 I CB 2.331 40.363 38.000 0.054 0.000 1.242 22 I HN 0.403 nan 8.210 nan 0.000 0.421 23 H N 5.300 124.379 119.070 0.016 0.000 2.685 23 H HA 0.728 5.284 4.556 -0.000 0.000 0.307 23 H C -0.722 174.604 175.328 -0.003 0.000 1.017 23 H CA -0.486 55.561 56.048 -0.001 0.000 1.237 23 H CB 1.700 31.453 29.762 -0.015 0.000 1.409 23 H HN 0.835 nan 8.280 nan 0.000 0.488 24 A N 4.677 127.342 122.820 -0.259 0.000 2.774 24 A HA 0.391 4.711 4.320 -0.000 0.000 0.326 24 A C 0.089 177.448 177.584 -0.375 0.000 1.478 24 A CA -0.229 51.658 52.037 -0.250 0.000 1.099 24 A CB -0.703 18.198 19.000 -0.164 0.000 1.148 24 A HN 0.715 nan 8.150 nan 0.000 0.519 25 S N 0.993 116.471 115.700 -0.370 0.000 2.586 25 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 25 S C 0.628 175.182 174.600 -0.077 0.000 1.281 25 S CA -0.386 57.666 58.200 -0.246 0.000 1.035 25 S CB 0.335 63.445 63.200 -0.150 0.000 0.962 25 S HN 0.399 nan 8.310 nan 0.000 0.512 26 F N 2.096 122.004 119.950 -0.069 0.000 2.184 26 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 26 F C 2.103 177.891 175.800 -0.018 0.000 1.076 26 F CA 1.576 59.555 58.000 -0.034 0.000 1.295 26 F CB -0.311 38.676 39.000 -0.022 0.000 1.026 26 F HN 0.642 nan 8.300 nan 0.000 0.494 27 N N -1.067 117.744 118.700 0.186 0.000 2.356 27 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 27 N C 0.270 175.829 175.510 0.081 0.000 1.075 27 N CA 0.370 53.491 53.050 0.118 0.000 0.889 27 N CB 0.208 38.749 38.487 0.089 0.000 0.999 27 N HN 0.290 nan 8.380 nan 0.000 0.464 28 N N -0.676 118.057 118.700 0.056 0.000 3.261 28 N HA 0.126 4.866 4.740 -0.000 0.000 0.248 28 N C -1.904 173.614 175.510 0.014 0.000 1.498 28 N CA -0.029 53.049 53.050 0.048 0.000 0.884 28 N CB 1.386 39.913 38.487 0.067 0.000 1.428 28 N HN -0.262 nan 8.380 nan 0.000 0.517 29 T N 1.282 115.858 114.554 0.038 0.000 3.109 29 T HA 0.464 4.814 4.350 -0.000 0.000 0.311 29 T C -0.577 174.177 174.700 0.089 0.000 1.011 29 T CA -0.446 61.673 62.100 0.032 0.000 1.026 29 T CB 0.743 69.617 68.868 0.010 0.000 1.047 29 T HN 0.468 nan 8.240 nan 0.000 0.448 30 I N 0.870 121.515 120.570 0.125 0.000 2.498 30 I HA 0.909 5.079 4.170 -0.000 0.000 0.301 30 I C -0.649 175.558 176.117 0.150 0.000 0.984 30 I CA -0.978 60.415 61.300 0.156 0.000 1.204 30 I CB 1.318 39.392 38.000 0.122 0.000 1.362 30 I HN 0.311 nan 8.210 nan 0.000 0.471 31 V N 3.730 123.755 119.914 0.186 0.000 2.577 31 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 31 V C -0.337 175.888 176.094 0.219 0.000 1.042 31 V CA -0.222 62.173 62.300 0.158 0.000 0.872 31 V CB 1.776 33.668 31.823 0.115 0.000 0.998 31 V HN 0.959 nan 8.190 nan 0.000 0.423 32 T N 5.571 120.231 114.554 0.177 0.000 2.971 32 T HA 0.558 4.908 4.350 -0.000 0.000 0.304 32 T C -0.784 174.008 174.700 0.153 0.000 1.038 32 T CA -0.381 61.844 62.100 0.209 0.000 1.007 32 T CB 1.522 70.467 68.868 0.127 0.000 1.055 32 T HN 0.333 nan 8.240 nan 0.000 0.451 33 I N 3.085 123.710 120.570 0.091 0.000 2.307 33 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 33 I C 0.675 176.787 176.117 -0.009 0.000 1.021 33 I CA -0.290 60.999 61.300 -0.019 0.000 1.224 33 I CB 0.647 38.580 38.000 -0.112 0.000 1.376 33 I HN 0.538 nan 8.210 nan 0.000 0.470 34 T N 4.039 118.620 114.554 0.044 0.000 2.925 34 T HA 0.123 4.473 4.350 -0.000 0.000 0.285 34 T C -0.048 174.620 174.700 -0.053 0.000 1.021 34 T CA -0.392 61.733 62.100 0.041 0.000 1.042 34 T CB 1.311 70.312 68.868 0.222 0.000 1.037 34 T HN 0.607 nan 8.240 nan 0.000 0.481 35 D N 2.775 123.123 120.400 -0.087 0.000 2.422 35 D HA 0.059 4.699 4.640 -0.000 0.000 0.263 35 D C 1.421 177.700 176.300 -0.035 0.000 1.334 35 D CA 0.288 54.233 54.000 -0.091 0.000 1.105 35 D CB 0.059 40.820 40.800 -0.066 0.000 1.107 35 D HN 0.562 nan 8.370 nan 0.000 0.522 36 R N 2.128 122.601 120.500 -0.045 0.000 3.326 36 R HA -0.455 3.885 4.340 -0.000 0.000 0.498 36 R C 1.691 177.992 176.300 0.001 0.000 0.551 36 R CA 2.735 58.817 56.100 -0.030 0.000 0.262 36 R CB -0.943 29.342 30.300 -0.026 0.000 0.586 36 R HN 0.662 nan 8.270 nan 0.000 0.234 37 Q N 0.628 120.429 119.800 0.001 0.000 2.308 37 Q HA -0.078 4.262 4.340 -0.000 0.000 0.209 37 Q C -0.016 175.992 176.000 0.014 0.000 0.985 37 Q CA 1.309 57.117 55.803 0.007 0.000 0.881 37 Q CB -0.040 28.700 28.738 0.003 0.000 0.917 37 Q HN 0.655 nan 8.270 nan 0.000 0.443 38 G N 0.493 109.304 108.800 0.019 0.000 2.789 38 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.353 38 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.353 38 G C -1.160 173.735 174.900 -0.007 0.000 1.220 38 G CA -0.522 44.586 45.100 0.012 0.000 1.204 38 G HN 0.228 nan 8.290 nan 0.000 0.574 39 N N 0.320 119.014 118.700 -0.010 0.000 4.190 39 N HA 0.450 5.190 4.740 -0.000 0.000 0.184 39 N C 0.242 175.738 175.510 -0.023 0.000 1.230 39 N CA -0.252 52.788 53.050 -0.017 0.000 0.927 39 N CB 0.994 39.478 38.487 -0.005 0.000 1.653 39 N HN 1.289 nan 8.380 nan 0.000 0.832 40 A N 2.351 125.158 122.820 -0.021 0.000 2.586 40 A HA 0.212 4.532 4.320 -0.000 0.000 0.231 40 A C 0.786 178.383 177.584 0.021 0.000 1.055 40 A CA 0.598 52.637 52.037 0.004 0.000 0.756 40 A CB 0.222 19.226 19.000 0.007 0.000 0.988 40 A HN 0.676 nan 8.150 nan 0.000 0.509 41 L N 1.256 122.492 121.223 0.022 0.000 2.658 41 L HA 0.467 4.807 4.340 -0.000 0.000 0.201 41 L C 1.069 178.032 176.870 0.154 0.000 1.050 41 L CA 0.430 55.270 54.840 0.000 0.000 0.893 41 L CB -0.139 41.648 42.059 -0.454 0.000 1.503 41 L HN 0.828 nan 8.230 nan 0.000 0.485 42 G N -0.925 107.961 108.800 0.144 0.000 2.692 42 G HA2 0.562 4.521 3.960 -0.000 0.000 0.291 42 G HA3 0.562 4.521 3.960 -0.000 0.000 0.291 42 G C -2.451 172.610 174.900 0.268 0.000 1.423 42 G CA -0.304 44.893 45.100 0.162 0.000 0.843 42 G HN 0.156 nan 8.290 nan 0.000 0.486 43 W N -1.181 120.127 121.300 0.013 0.000 2.929 43 W HA 0.767 5.427 4.660 -0.000 0.000 0.363 43 W C -1.103 175.421 176.519 0.008 0.000 1.168 43 W CA -0.808 56.541 57.345 0.007 0.000 1.163 43 W CB 0.817 30.280 29.460 0.004 0.000 1.455 43 W HN 1.814 nan 8.180 nan 0.000 0.568 44 A N 0.752 123.726 122.820 0.257 0.000 2.522 44 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 44 A C -1.356 176.377 177.584 0.248 0.000 1.039 44 A CA 0.105 52.161 52.037 0.033 0.000 0.643 44 A CB 1.081 20.013 19.000 -0.113 0.000 1.310 44 A HN 1.331 nan 8.150 nan 0.000 0.436 45 T N -1.578 113.071 114.554 0.158 0.000 2.769 45 T HA 0.611 4.961 4.350 -0.000 0.000 0.306 45 T C 1.078 175.819 174.700 0.069 0.000 1.400 45 T CA 0.812 63.002 62.100 0.150 0.000 1.007 45 T CB 1.109 70.106 68.868 0.216 0.000 1.392 45 T HN 2.203 nan 8.240 nan 0.000 0.500 46 A N 0.858 123.718 122.820 0.066 0.000 1.986 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.220 46 A C 2.246 179.851 177.584 0.036 0.000 1.171 46 A CA 2.560 54.626 52.037 0.048 0.000 0.640 46 A CB -1.400 17.646 19.000 0.078 0.000 0.811 46 A HN 1.172 nan 8.150 nan 0.000 0.451 47 G N -1.059 107.777 108.800 0.060 0.000 2.443 47 G HA2 0.110 4.070 3.960 -0.000 0.000 0.219 47 G HA3 0.110 4.070 3.960 -0.000 0.000 0.219 47 G C 1.347 176.258 174.900 0.019 0.000 1.131 47 G CA 1.147 46.279 45.100 0.054 0.000 0.775 47 G HN 0.688 nan 8.290 nan 0.000 0.547 48 G N 0.403 109.205 108.800 0.004 0.000 2.453 48 G HA2 0.003 3.963 3.960 -0.000 0.000 0.215 48 G HA3 0.003 3.963 3.960 -0.000 0.000 0.215 48 G C 1.983 176.814 174.900 -0.114 0.000 1.147 48 G CA 1.088 46.156 45.100 -0.053 0.000 0.802 48 G HN 0.374 nan 8.290 nan 0.000 0.535 49 S N 0.238 115.849 115.700 -0.148 0.000 2.399 49 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 49 S C 1.694 176.086 174.600 -0.348 0.000 1.022 49 S CA 1.060 59.090 58.200 -0.283 0.000 0.983 49 S CB -0.312 62.662 63.200 -0.377 0.000 0.803 49 S HN 1.428 nan 8.310 nan 0.000 0.480 50 G N 0.720 109.386 108.800 -0.224 0.000 2.452 50 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.275 50 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.275 50 G C -0.094 174.729 174.900 -0.128 0.000 1.131 50 G CA -0.411 44.599 45.100 -0.151 0.000 1.031 50 G HN 0.366 nan 8.290 nan 0.000 0.511 51 F N 1.202 121.124 119.950 -0.046 0.000 2.684 51 F HA 0.374 4.901 4.527 -0.000 0.000 0.298 51 F C 1.578 177.364 175.800 -0.023 0.000 1.120 51 F CA -0.563 57.405 58.000 -0.052 0.000 1.332 51 F CB -0.102 38.837 39.000 -0.103 0.000 0.986 51 F HN 0.414 nan 8.300 nan 0.000 0.524 52 R N -1.084 119.511 120.500 0.159 0.000 3.995 52 R HA -0.208 4.132 4.340 -0.000 0.000 0.396 52 R C 1.348 177.699 176.300 0.085 0.000 0.241 52 R CA 0.845 57.004 56.100 0.099 0.000 1.272 52 R CB -1.782 28.572 30.300 0.090 0.000 1.078 52 R HN 0.341 nan 8.270 nan 0.000 0.526 53 G N -0.526 108.311 108.800 0.062 0.000 2.679 53 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.185 53 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.185 53 G C 1.154 176.084 174.900 0.050 0.000 1.656 53 G CA 1.260 46.391 45.100 0.051 0.000 0.892 53 G HN 0.667 nan 8.290 nan 0.000 0.389 54 S N -0.282 115.441 115.700 0.037 0.000 2.441 54 S HA -0.151 4.319 4.470 -0.000 0.000 0.242 54 S C 2.076 176.689 174.600 0.022 0.000 1.018 54 S CA 1.467 59.686 58.200 0.032 0.000 0.988 54 S CB -0.285 62.929 63.200 0.023 0.000 0.778 54 S HN 0.343 nan 8.310 nan 0.000 0.498 55 R N 0.611 121.120 120.500 0.015 0.000 2.335 55 R HA 0.140 4.480 4.340 -0.000 0.000 0.223 55 R C 1.651 177.934 176.300 -0.028 0.000 0.940 55 R CA 0.311 56.388 56.100 -0.039 0.000 1.086 55 R CB -0.073 30.195 30.300 -0.054 0.000 1.073 55 R HN 0.515 nan 8.270 nan 0.000 0.504 56 K N -0.703 119.727 120.400 0.050 0.000 2.511 56 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 56 K C 0.846 177.488 176.600 0.070 0.000 1.333 56 K CA 0.610 56.958 56.287 0.100 0.000 0.957 56 K CB 0.363 32.940 32.500 0.127 0.000 1.172 56 K HN 0.044 nan 8.250 nan 0.000 0.547 57 S N 1.329 117.065 115.700 0.060 0.000 2.754 57 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 57 S C 0.627 175.263 174.600 0.060 0.000 0.951 57 S CA -0.099 58.141 58.200 0.066 0.000 0.954 57 S CB -0.638 62.610 63.200 0.080 0.000 0.780 57 S HN 0.370 nan 8.310 nan 0.000 0.509 58 T N -1.420 113.161 114.554 0.046 0.000 2.936 58 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 58 T C -1.752 172.984 174.700 0.059 0.000 1.003 58 T CA -1.927 60.203 62.100 0.050 0.000 1.005 58 T CB 1.444 70.339 68.868 0.045 0.000 1.097 58 T HN -0.085 nan 8.240 nan 0.000 0.532 59 P HA -0.127 nan 4.420 nan 0.000 0.215 59 P C 1.509 178.903 177.300 0.156 0.000 1.157 59 P CA 1.110 64.262 63.100 0.088 0.000 0.868 59 P CB -0.123 31.621 31.700 0.074 0.000 0.788 60 F N 1.520 121.470 119.950 0.000 0.000 2.025 60 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 60 F C 2.413 178.255 175.800 0.071 0.000 1.132 60 F CA 1.864 59.867 58.000 0.006 0.000 1.191 60 F CB -0.699 38.264 39.000 -0.063 0.000 0.963 60 F HN -0.062 nan 8.300 nan 0.000 0.481 61 A N 0.451 123.125 122.820 -0.243 0.000 1.997 61 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 61 A C 2.241 179.852 177.584 0.044 0.000 1.172 61 A CA 2.014 53.984 52.037 -0.113 0.000 0.645 61 A CB -1.531 17.483 19.000 0.024 0.000 0.813 61 A HN 0.636 nan 8.150 nan 0.000 0.454 62 A N -1.006 121.841 122.820 0.045 0.000 1.929 62 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 62 A C 2.137 179.760 177.584 0.065 0.000 1.176 62 A CA 1.686 53.758 52.037 0.059 0.000 0.628 62 A CB -0.495 18.539 19.000 0.057 0.000 0.816 62 A HN 0.706 nan 8.150 nan 0.000 0.444 63 Q N 0.381 120.237 119.800 0.093 0.000 1.975 63 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 63 Q C 2.002 178.055 176.000 0.089 0.000 0.990 63 Q CA 3.176 59.055 55.803 0.125 0.000 0.845 63 Q CB -0.581 28.300 28.738 0.238 0.000 0.913 63 Q HN 0.690 nan 8.270 nan 0.000 0.420 64 V N -1.114 118.834 119.914 0.057 0.000 2.511 64 V HA -0.285 3.835 4.120 -0.000 0.000 0.257 64 V C 1.936 178.017 176.094 -0.022 0.000 1.088 64 V CA 2.148 64.454 62.300 0.010 0.000 1.098 64 V CB -1.464 30.308 31.823 -0.086 0.000 0.674 64 V HN 0.483 nan 8.190 nan 0.000 0.470 65 A N 0.270 123.085 122.820 -0.010 0.000 1.909 65 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 65 A C 2.448 180.053 177.584 0.034 0.000 1.247 65 A CA 1.247 53.281 52.037 -0.005 0.000 0.660 65 A CB -0.986 18.016 19.000 0.004 0.000 0.910 65 A HN 0.984 nan 8.150 nan 0.000 0.465 66 A N 0.905 123.758 122.820 0.054 0.000 2.093 66 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 66 A C 1.863 179.490 177.584 0.071 0.000 1.162 66 A CA 2.010 54.087 52.037 0.065 0.000 0.655 66 A CB -0.575 18.466 19.000 0.068 0.000 0.805 66 A HN 0.809 nan 8.150 nan 0.000 0.461 67 E N -1.371 118.874 120.200 0.074 0.000 2.290 67 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 67 E C 2.114 178.760 176.600 0.076 0.000 0.948 67 E CA 0.111 56.568 56.400 0.095 0.000 0.895 67 E CB -0.426 29.333 29.700 0.098 0.000 0.865 67 E HN 0.521 nan 8.360 nan 0.000 0.486 68 R N 1.514 122.037 120.500 0.038 0.000 2.083 68 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 68 R C 2.495 178.800 176.300 0.009 0.000 1.137 68 R CA 2.420 58.524 56.100 0.007 0.000 0.951 68 R CB -0.754 29.524 30.300 -0.037 0.000 0.851 68 R HN 0.503 nan 8.270 nan 0.000 0.434 69 C N -0.344 118.963 119.300 0.013 0.000 2.403 69 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 69 C C 2.824 177.840 174.990 0.043 0.000 1.248 69 C CA 0.310 59.337 59.018 0.014 0.000 1.762 69 C CB -1.593 26.179 27.740 0.054 0.000 2.014 69 C HN 0.587 nan 8.230 nan 0.000 0.486 70 A N 1.529 124.397 122.820 0.080 0.000 1.908 70 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 70 A C 1.980 179.661 177.584 0.162 0.000 1.181 70 A CA 2.310 54.438 52.037 0.152 0.000 0.627 70 A CB -1.004 18.182 19.000 0.309 0.000 0.818 70 A HN 0.586 nan 8.150 nan 0.000 0.445 71 D N -0.130 120.334 120.400 0.108 0.000 2.265 71 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 71 D C 1.513 177.850 176.300 0.061 0.000 0.977 71 D CA 1.352 55.396 54.000 0.075 0.000 0.871 71 D CB -0.134 40.687 40.800 0.034 0.000 0.925 71 D HN 0.360 nan 8.370 nan 0.000 0.485 72 A N -0.675 122.176 122.820 0.051 0.000 2.308 72 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 72 A C 1.787 179.435 177.584 0.107 0.000 1.216 72 A CA 0.649 52.712 52.037 0.042 0.000 0.864 72 A CB 0.135 19.121 19.000 -0.024 0.000 0.902 72 A HN 0.250 nan 8.150 nan 0.000 0.499 73 V N -3.845 116.151 119.914 0.136 0.000 3.250 73 V HA 0.210 4.330 4.120 -0.000 0.000 0.240 73 V C 1.868 178.110 176.094 0.247 0.000 1.275 73 V CA 1.140 63.552 62.300 0.186 0.000 1.206 73 V CB -0.530 31.326 31.823 0.055 0.000 0.976 73 V HN 0.146 nan 8.190 nan 0.000 0.467 74 K N 2.589 123.130 120.400 0.236 0.000 2.144 74 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 74 K C 2.029 178.748 176.600 0.197 0.000 1.047 74 K CA 2.515 58.960 56.287 0.263 0.000 0.927 74 K CB -0.612 32.017 32.500 0.214 0.000 0.716 74 K HN 0.869 nan 8.250 nan 0.000 0.454 75 E N -1.481 118.814 120.200 0.158 0.000 2.455 75 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 75 E C 1.324 177.967 176.600 0.072 0.000 1.045 75 E CA 0.995 57.448 56.400 0.088 0.000 0.872 75 E CB -0.374 29.352 29.700 0.043 0.000 0.792 75 E HN 0.457 nan 8.360 nan 0.000 0.542 76 Y N 1.157 121.488 120.300 0.051 0.000 2.286 76 Y HA 0.106 4.656 4.550 -0.000 0.000 0.293 76 Y C 1.628 177.555 175.900 0.046 0.000 1.124 76 Y CA 1.504 59.630 58.100 0.044 0.000 1.178 76 Y CB 0.607 39.093 38.460 0.044 0.000 1.010 76 Y HN 0.245 nan 8.280 nan 0.000 0.536 77 G N 0.911 109.842 108.800 0.218 0.000 2.629 77 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.154 77 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.154 77 G C -0.576 174.415 174.900 0.152 0.000 1.077 77 G CA -0.094 45.093 45.100 0.145 0.000 0.831 77 G HN 0.238 nan 8.290 nan 0.000 0.495 78 I N -2.886 117.797 120.570 0.190 0.000 2.828 78 I HA 0.906 5.076 4.170 -0.000 0.000 0.302 78 I C -0.476 175.812 176.117 0.285 0.000 1.101 78 I CA -1.705 59.705 61.300 0.184 0.000 1.031 78 I CB 1.950 40.029 38.000 0.130 0.000 1.231 78 I HN -0.103 nan 8.210 nan 0.000 0.427 79 K N 3.418 123.970 120.400 0.253 0.000 2.761 79 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 79 K C -0.922 175.860 176.600 0.303 0.000 1.134 79 K CA -0.095 56.374 56.287 0.303 0.000 1.082 79 K CB 0.266 32.826 32.500 0.100 0.000 0.768 79 K HN 0.674 nan 8.250 nan 0.000 0.475 80 N N 1.328 120.174 118.700 0.244 0.000 2.653 80 N HA 0.185 4.925 4.740 -0.000 0.000 0.261 80 N C -0.949 174.567 175.510 0.010 0.000 1.216 80 N CA -0.558 52.566 53.050 0.124 0.000 0.784 80 N CB 1.569 40.096 38.487 0.067 0.000 1.327 80 N HN -0.108 nan 8.380 nan 0.000 0.539 81 L N 1.235 122.426 121.223 -0.053 0.000 2.421 81 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 81 L C 0.507 177.300 176.870 -0.128 0.000 1.122 81 L CA -0.054 54.664 54.840 -0.202 0.000 0.804 81 L CB 0.529 42.355 42.059 -0.389 0.000 1.150 81 L HN 0.302 nan 8.230 nan 0.000 0.457 82 E N 0.642 120.740 120.200 -0.169 0.000 2.489 82 E HA 0.316 4.666 4.350 -0.000 0.000 0.232 82 E C -1.021 175.479 176.600 -0.167 0.000 0.990 82 E CA -0.333 55.981 56.400 -0.143 0.000 0.768 82 E CB 1.086 30.696 29.700 -0.149 0.000 1.270 82 E HN 0.185 nan 8.360 nan 0.000 0.423 83 V N 2.983 122.829 119.914 -0.112 0.000 2.540 83 V HA 0.021 4.141 4.120 -0.000 0.000 0.297 83 V C 0.190 176.239 176.094 -0.076 0.000 1.024 83 V CA 0.328 62.574 62.300 -0.090 0.000 1.105 83 V CB 0.264 32.060 31.823 -0.046 0.000 0.938 83 V HN 0.646 nan 8.190 nan 0.000 0.482 84 M N 6.578 126.135 119.600 -0.071 0.000 2.182 84 M HA 0.329 4.809 4.480 -0.000 0.000 0.285 84 M C -0.398 175.910 176.300 0.013 0.000 0.956 84 M CA -0.379 54.905 55.300 -0.026 0.000 0.878 84 M CB 1.254 33.847 32.600 -0.012 0.000 1.373 84 M HN 0.588 nan 8.290 nan 0.000 0.393 85 V N 1.135 121.052 119.914 0.005 0.000 2.493 85 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 85 V C -0.139 175.968 176.094 0.022 0.000 1.016 85 V CA -0.022 62.284 62.300 0.009 0.000 1.097 85 V CB 0.245 32.066 31.823 -0.004 0.000 0.947 85 V HN 0.808 nan 8.190 nan 0.000 0.479 86 K N 3.803 124.224 120.400 0.035 0.000 2.716 86 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 86 K C -0.363 176.243 176.600 0.010 0.000 1.004 86 K CA 0.290 56.613 56.287 0.060 0.000 0.968 86 K CB 1.060 33.641 32.500 0.135 0.000 1.214 86 K HN 1.802 nan 8.250 nan 0.000 0.476 87 G N 4.300 113.069 108.800 -0.051 0.000 2.592 87 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.685 87 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.685 87 G C -3.186 171.605 174.900 -0.181 0.000 1.278 87 G CA -0.936 44.072 45.100 -0.154 0.000 0.822 87 G HN 0.361 nan 8.290 nan 0.000 0.652 88 P HA 0.583 nan 4.420 nan 0.000 0.337 88 P C 1.400 178.432 177.300 -0.446 0.000 1.340 88 P CA 1.276 64.177 63.100 -0.333 0.000 0.764 88 P CB 0.051 31.507 31.700 -0.406 0.000 1.718 89 G N -0.182 108.239 108.800 -0.633 0.000 2.581 89 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.291 89 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.291 89 G C -2.206 172.560 174.900 -0.225 0.000 1.277 89 G CA 0.260 45.049 45.100 -0.517 0.000 0.959 89 G HN 0.676 nan 8.290 nan 0.000 0.554 90 P HA 0.327 nan 4.420 nan 0.000 0.282 90 P C 1.314 178.580 177.300 -0.057 0.000 1.286 90 P CA 1.602 64.669 63.100 -0.054 0.000 0.777 90 P CB -0.135 31.561 31.700 -0.007 0.000 1.184 91 G N -0.389 108.402 108.800 -0.014 0.000 2.382 91 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.259 91 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.259 91 G C 1.552 176.441 174.900 -0.018 0.000 1.009 91 G CA 0.503 45.599 45.100 -0.007 0.000 0.625 91 G HN 0.523 nan 8.290 nan 0.000 0.541 92 R N 0.691 121.165 120.500 -0.043 0.000 2.154 92 R HA -0.094 4.246 4.340 -0.000 0.000 0.248 92 R C 2.120 178.409 176.300 -0.018 0.000 1.155 92 R CA 2.325 58.399 56.100 -0.043 0.000 0.979 92 R CB -0.242 30.021 30.300 -0.061 0.000 0.869 92 R HN 0.793 nan 8.270 nan 0.000 0.452 93 E N -2.821 117.376 120.200 -0.005 0.000 2.661 93 E HA 0.040 4.390 4.350 -0.000 0.000 0.202 93 E C 1.244 177.858 176.600 0.025 0.000 0.911 93 E CA 0.324 56.729 56.400 0.008 0.000 1.581 93 E CB -0.200 29.504 29.700 0.006 0.000 1.667 93 E HN 0.021 nan 8.360 nan 0.000 0.911 94 S N 0.627 116.346 115.700 0.032 0.000 2.413 94 S HA -0.266 4.204 4.470 -0.000 0.000 0.237 94 S C 2.025 176.664 174.600 0.064 0.000 1.044 94 S CA 2.245 60.480 58.200 0.058 0.000 1.024 94 S CB -0.304 62.939 63.200 0.072 0.000 0.829 94 S HN 0.340 nan 8.310 nan 0.000 0.475 95 T N 0.766 115.349 114.554 0.049 0.000 2.814 95 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 95 T C 1.681 176.409 174.700 0.047 0.000 1.037 95 T CA 1.012 63.143 62.100 0.051 0.000 1.143 95 T CB -0.470 68.422 68.868 0.040 0.000 0.866 95 T HN 0.481 nan 8.240 nan 0.000 0.431 96 I N 1.494 122.083 120.570 0.032 0.000 2.064 96 I HA -0.313 3.857 4.170 -0.000 0.000 0.234 96 I C 2.881 179.027 176.117 0.048 0.000 1.019 96 I CA 1.917 63.234 61.300 0.028 0.000 1.301 96 I CB -0.646 37.365 38.000 0.018 0.000 1.017 96 I HN 0.211 nan 8.210 nan 0.000 0.392 97 R N 1.085 121.613 120.500 0.046 0.000 2.140 97 R HA -0.238 4.102 4.340 -0.000 0.000 0.250 97 R C 2.397 178.741 176.300 0.072 0.000 1.150 97 R CA 1.765 57.897 56.100 0.053 0.000 0.966 97 R CB -0.940 29.386 30.300 0.044 0.000 0.869 97 R HN 0.557 nan 8.270 nan 0.000 0.445 98 A N 1.399 124.268 122.820 0.081 0.000 1.908 98 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 98 A C 2.188 179.852 177.584 0.134 0.000 1.181 98 A CA 1.255 53.352 52.037 0.099 0.000 0.627 98 A CB -0.408 18.652 19.000 0.101 0.000 0.818 98 A HN 0.096 nan 8.150 nan 0.000 0.445 99 L N 0.371 121.679 121.223 0.141 0.000 1.955 99 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 99 L C 2.375 179.454 176.870 0.348 0.000 1.072 99 L CA 2.353 57.333 54.840 0.232 0.000 0.755 99 L CB -1.187 40.924 42.059 0.086 0.000 0.888 99 L HN 0.655 nan 8.230 nan 0.000 0.432 100 N N 0.382 119.206 118.700 0.206 0.000 2.021 100 N HA -0.225 4.515 4.740 -0.000 0.000 0.198 100 N C 1.364 176.937 175.510 0.105 0.000 1.041 100 N CA 1.759 54.909 53.050 0.167 0.000 0.862 100 N CB -0.373 38.170 38.487 0.094 0.000 1.048 100 N HN 0.307 nan 8.380 nan 0.000 0.427 101 A N -1.466 121.401 122.820 0.078 0.000 2.176 101 A HA 0.439 4.759 4.320 -0.000 0.000 0.214 101 A C 1.288 178.880 177.584 0.013 0.000 1.327 101 A CA 0.850 52.909 52.037 0.036 0.000 1.015 101 A CB -1.092 17.932 19.000 0.040 0.000 0.818 101 A HN 0.575 nan 8.150 nan 0.000 0.500 102 A N -2.164 120.647 122.820 -0.015 0.000 2.498 102 A HA 0.514 4.834 4.320 -0.000 0.000 0.238 102 A C 1.286 178.617 177.584 -0.422 0.000 1.225 102 A CA 0.829 52.790 52.037 -0.127 0.000 0.978 102 A CB 0.092 19.108 19.000 0.027 0.000 1.142 102 A HN 1.798 nan 8.150 nan 0.000 0.552 103 G N -0.925 107.638 108.800 -0.394 0.000 2.186 103 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.130 103 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.130 103 G C -0.452 174.116 174.900 -0.554 0.000 1.031 103 G CA -0.255 44.575 45.100 -0.448 0.000 0.697 103 G HN 0.303 nan 8.290 nan 0.000 0.494 104 F N -0.250 119.705 119.950 0.008 0.000 2.546 104 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 104 F C 0.943 176.744 175.800 0.002 0.000 1.076 104 F CA -1.296 56.707 58.000 0.005 0.000 0.928 104 F CB 1.553 40.555 39.000 0.002 0.000 1.189 104 F HN -0.100 nan 8.300 nan 0.000 0.465 105 R N 2.569 123.190 120.500 0.202 0.000 3.171 105 R HA 0.329 4.669 4.340 -0.000 0.000 0.241 105 R C -0.207 176.142 176.300 0.081 0.000 1.421 105 R CA -0.469 55.694 56.100 0.105 0.000 1.444 105 R CB 0.272 30.614 30.300 0.071 0.000 1.247 105 R HN 0.654 nan 8.270 nan 0.000 0.636 106 I N 1.626 122.245 120.570 0.081 0.000 2.821 106 I HA -0.144 4.026 4.170 -0.000 0.000 0.294 106 I C -0.039 176.090 176.117 0.019 0.000 1.210 106 I CA 1.313 62.636 61.300 0.038 0.000 1.430 106 I CB 0.725 38.748 38.000 0.038 0.000 1.356 106 I HN 0.525 nan 8.210 nan 0.000 0.563 107 T N 3.892 118.447 114.554 0.001 0.000 3.087 107 T HA 0.160 4.510 4.350 -0.000 0.000 0.283 107 T C -0.079 174.614 174.700 -0.012 0.000 0.956 107 T CA -0.357 61.742 62.100 -0.002 0.000 0.894 107 T CB -0.289 68.579 68.868 -0.000 0.000 1.160 107 T HN 0.685 nan 8.240 nan 0.000 0.532 108 N N 1.268 119.954 118.700 -0.023 0.000 2.399 108 N HA 0.530 5.270 4.740 -0.000 0.000 0.284 108 N C -1.623 173.870 175.510 -0.029 0.000 1.025 108 N CA -0.712 52.320 53.050 -0.031 0.000 0.885 108 N CB 0.884 39.341 38.487 -0.051 0.000 1.339 108 N HN -0.032 nan 8.380 nan 0.000 0.487 109 I N 2.288 122.847 120.570 -0.018 0.000 2.867 109 I HA 0.187 4.357 4.170 -0.000 0.000 0.282 109 I C -0.411 175.701 176.117 -0.009 0.000 1.437 109 I CA -0.308 60.984 61.300 -0.014 0.000 0.918 109 I CB 1.212 39.208 38.000 -0.007 0.000 1.612 109 I HN 0.577 nan 8.210 nan 0.000 0.592 110 T N -1.899 112.649 114.554 -0.010 0.000 2.855 110 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 110 T C -0.118 174.583 174.700 0.002 0.000 1.007 110 T CA -0.746 61.352 62.100 -0.003 0.000 1.009 110 T CB 2.077 70.944 68.868 -0.002 0.000 0.983 110 T HN 0.243 nan 8.240 nan 0.000 0.455 111 D N 2.698 123.100 120.400 0.004 0.000 2.608 111 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 111 D C 1.628 177.936 176.300 0.014 0.000 1.123 111 D CA -0.560 53.444 54.000 0.007 0.000 1.030 111 D CB -0.370 40.432 40.800 0.004 0.000 1.093 111 D HN 0.479 nan 8.370 nan 0.000 0.497 112 V N 0.347 120.273 119.914 0.021 0.000 2.944 112 V HA -0.155 3.965 4.120 -0.000 0.000 0.265 112 V C 1.001 177.113 176.094 0.030 0.000 1.125 112 V CA 0.821 63.137 62.300 0.027 0.000 1.145 112 V CB -1.901 29.947 31.823 0.040 0.000 0.725 112 V HN 0.410 nan 8.190 nan 0.000 0.510 113 T N 4.535 119.107 114.554 0.032 0.000 2.708 113 T HA 0.139 4.489 4.350 -0.000 0.000 0.271 113 T C -1.448 173.270 174.700 0.029 0.000 0.985 113 T CA -0.274 61.847 62.100 0.035 0.000 1.229 113 T CB -0.198 68.680 68.868 0.017 0.000 0.934 113 T HN 0.590 nan 8.240 nan 0.000 0.522 114 P HA 0.412 nan 4.420 nan 0.000 0.272 114 P C -0.456 176.861 177.300 0.028 0.000 1.240 114 P CA -0.456 62.655 63.100 0.018 0.000 0.791 114 P CB 1.027 32.731 31.700 0.006 0.000 0.978 115 I N 1.507 122.095 120.570 0.030 0.000 2.610 115 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 115 I C -2.202 173.954 176.117 0.066 0.000 1.163 115 I CA -2.110 59.225 61.300 0.057 0.000 1.044 115 I CB 2.570 40.619 38.000 0.082 0.000 1.251 115 I HN 0.289 nan 8.210 nan 0.000 0.424 116 P HA 0.247 nan 4.420 nan 0.000 0.282 116 P C -0.486 176.918 177.300 0.173 0.000 1.262 116 P CA -0.278 62.861 63.100 0.065 0.000 0.773 116 P CB 0.716 32.441 31.700 0.042 0.000 0.879 117 H N 2.280 121.353 119.070 0.005 0.000 3.663 117 H HA 0.106 4.662 4.556 -0.000 0.000 0.250 117 H C 0.202 175.532 175.328 0.004 0.000 1.363 117 H CA -0.234 55.816 56.048 0.004 0.000 1.259 117 H CB -1.647 28.117 29.762 0.003 0.000 1.435 117 H HN 0.521 nan 8.280 nan 0.000 0.692 118 N N -0.309 118.459 118.700 0.114 0.000 2.621 118 N HA -0.154 4.586 4.740 -0.000 0.000 0.269 118 N C 0.781 176.323 175.510 0.054 0.000 1.154 118 N CA 0.311 53.399 53.050 0.062 0.000 0.696 118 N CB -0.640 37.871 38.487 0.040 0.000 0.878 118 N HN 0.675 nan 8.380 nan 0.000 0.550 119 G N -0.646 108.181 108.800 0.044 0.000 2.907 119 G HA2 0.153 4.113 3.960 -0.000 0.000 0.200 119 G HA3 0.153 4.113 3.960 -0.000 0.000 0.200 119 G C 0.493 175.405 174.900 0.020 0.000 1.101 119 G CA 0.447 45.565 45.100 0.029 0.000 0.806 119 G HN 0.502 nan 8.290 nan 0.000 0.640 120 C N 0.207 119.518 119.300 0.018 0.000 2.335 120 C HA 0.743 5.203 4.460 -0.000 0.000 0.363 120 C C 0.454 175.453 174.990 0.016 0.000 1.198 120 C CA -0.736 58.291 59.018 0.014 0.000 2.279 120 C CB 1.302 29.048 27.740 0.011 0.000 2.334 120 C HN 0.448 nan 8.230 nan 0.000 0.559 121 R N 2.178 122.685 120.500 0.013 0.000 2.239 121 R HA 0.366 4.706 4.340 -0.000 0.000 0.332 121 R C -2.036 174.271 176.300 0.012 0.000 0.988 121 R CA -0.684 55.423 56.100 0.012 0.000 0.859 121 R CB 0.535 30.840 30.300 0.009 0.000 1.148 121 R HN 0.673 nan 8.270 nan 0.000 0.482 122 P HA 0.137 nan 4.420 nan 0.000 0.270 122 P C -2.429 174.878 177.300 0.011 0.000 1.227 122 P CA -0.815 62.295 63.100 0.016 0.000 0.788 122 P CB -0.004 31.708 31.700 0.020 0.000 0.926 123 P HA 0.103 nan 4.420 nan 0.000 0.273 123 P C 0.285 177.586 177.300 0.003 0.000 1.250 123 P CA -0.243 62.861 63.100 0.005 0.000 0.793 123 P CB 0.792 32.494 31.700 0.004 0.000 1.011 124 K N 0.349 120.749 120.400 -0.000 0.000 2.569 124 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 124 K C 0.798 177.394 176.600 -0.007 0.000 1.026 124 K CA 0.026 56.311 56.287 -0.003 0.000 1.093 124 K CB -0.244 32.254 32.500 -0.003 0.000 0.849 124 K HN 0.391 nan 8.250 nan 0.000 0.509 125 K N 0.436 120.831 120.400 -0.008 0.000 1.979 125 K HA -0.279 4.041 4.320 -0.000 0.000 0.143 125 K C -0.452 176.135 176.600 -0.021 0.000 1.185 125 K CA 1.856 58.133 56.287 -0.017 0.000 0.336 125 K CB -0.422 32.066 32.500 -0.021 0.000 0.680 125 K HN 0.282 nan 8.250 nan 0.000 0.783 126 R N -1.441 119.043 120.500 -0.027 0.000 2.810 126 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 126 R C 0.552 176.838 176.300 -0.024 0.000 1.061 126 R CA -0.735 55.349 56.100 -0.027 0.000 0.943 126 R CB 1.220 31.498 30.300 -0.037 0.000 1.237 126 R HN 0.409 nan 8.270 nan 0.000 0.459 127 R N -0.101 120.386 120.500 -0.021 0.000 2.437 127 R HA 0.146 4.486 4.340 -0.000 0.000 0.184 127 R C 0.735 177.023 176.300 -0.019 0.000 0.850 127 R CA 0.494 56.584 56.100 -0.018 0.000 1.073 127 R CB 0.401 30.694 30.300 -0.013 0.000 1.336 127 R HN 0.447 nan 8.270 nan 0.000 0.640 128 V N 0.000 119.903 119.914 -0.019 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 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556