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 2qou_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 0.000 176.084 176.300 -0.360 0.000 0.893 12 R CA 0.000 55.930 56.100 -0.284 0.000 0.921 12 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 13 K N 0.861 120.900 120.400 -0.603 0.000 2.399 13 K HA 0.206 4.526 4.320 0.000 0.000 0.196 13 K C -0.483 175.980 176.600 -0.228 0.000 1.103 13 K CA -0.153 55.909 56.287 -0.376 0.000 0.986 13 K CB 0.614 32.873 32.500 -0.402 0.000 0.952 13 K HN 0.034 nan 8.250 nan 0.000 0.541 14 Q N 0.115 119.783 119.800 -0.219 0.000 3.050 14 Q HA -0.130 4.210 4.340 0.000 0.000 0.074 14 Q C 0.127 176.114 176.000 -0.022 0.000 1.613 14 Q CA 0.500 56.263 55.803 -0.066 0.000 0.348 14 Q CB -0.910 27.799 28.738 -0.048 0.000 0.599 14 Q HN 0.185 nan 8.270 nan 0.000 0.321 15 V N -0.476 119.462 119.914 0.039 0.000 3.221 15 V HA -0.011 4.109 4.120 0.000 0.000 0.254 15 V C 1.311 177.436 176.094 0.051 0.000 1.586 15 V CA 0.732 63.061 62.300 0.048 0.000 1.074 15 V CB 0.635 32.508 31.823 0.083 0.000 0.912 15 V HN 0.834 nan 8.190 nan 0.000 0.426 16 S N 0.811 116.554 115.700 0.072 0.000 2.115 16 S HA -0.238 4.232 4.470 0.000 0.000 0.227 16 S C 0.269 174.902 174.600 0.055 0.000 1.127 16 S CA 2.199 60.442 58.200 0.072 0.000 1.645 16 S CB -0.956 62.274 63.200 0.050 0.000 2.159 16 S HN 0.962 nan 8.310 nan 0.000 0.584 17 D N -0.630 119.787 120.400 0.029 0.000 2.592 17 D HA 0.782 5.422 4.640 0.000 0.000 0.263 17 D C 0.094 176.380 176.300 -0.023 0.000 1.132 17 D CA 0.013 54.007 54.000 -0.011 0.000 0.996 17 D CB 1.128 41.922 40.800 -0.011 0.000 1.442 17 D HN 0.717 nan 8.370 nan 0.000 0.486 18 G N -1.610 107.152 108.800 -0.064 0.000 2.320 18 G HA2 0.501 4.461 3.960 0.000 0.000 0.297 18 G HA3 0.501 4.461 3.960 0.000 0.000 0.297 18 G C -1.321 173.506 174.900 -0.121 0.000 1.344 18 G CA -0.442 44.620 45.100 -0.063 0.000 0.851 18 G HN 1.110 nan 8.290 nan 0.000 0.567 19 V N -2.044 117.790 119.914 -0.133 0.000 2.567 19 V HA 0.811 4.931 4.120 0.000 0.000 0.289 19 V C 0.769 176.706 176.094 -0.261 0.000 1.049 19 V CA -0.030 62.119 62.300 -0.251 0.000 0.969 19 V CB 1.310 32.891 31.823 -0.404 0.000 0.995 19 V HN 2.120 nan 8.190 nan 0.000 0.471 20 A N 3.623 126.280 122.820 -0.271 0.000 3.249 20 A HA 0.374 4.694 4.320 0.000 0.000 0.297 20 A C 0.362 177.877 177.584 -0.114 0.000 1.302 20 A CA -0.554 51.383 52.037 -0.167 0.000 1.074 20 A CB -0.914 17.989 19.000 -0.161 0.000 1.132 20 A HN 0.952 nan 8.150 nan 0.000 0.575 21 H N 0.619 119.686 119.070 -0.005 0.000 3.115 21 H HA 0.058 4.614 4.556 0.000 0.000 0.324 21 H C -0.321 175.025 175.328 0.029 0.000 1.007 21 H CA 1.320 57.373 56.048 0.010 0.000 1.385 21 H CB 0.563 30.329 29.762 0.007 0.000 1.351 21 H HN 0.446 nan 8.280 nan 0.000 0.592 22 I N 3.177 123.841 120.570 0.157 0.000 2.499 22 I HA 0.022 4.192 4.170 0.000 0.000 0.288 22 I C -0.233 175.968 176.117 0.140 0.000 1.048 22 I CA -0.565 60.807 61.300 0.119 0.000 1.062 22 I CB 1.712 39.752 38.000 0.066 0.000 1.238 22 I HN 0.513 nan 8.210 nan 0.000 0.426 23 H N 6.105 125.185 119.070 0.018 0.000 2.685 23 H HA 0.590 5.146 4.556 0.000 0.000 0.286 23 H C -0.328 174.992 175.328 -0.014 0.000 1.102 23 H CA -0.516 55.527 56.048 -0.008 0.000 1.254 23 H CB 1.204 30.950 29.762 -0.028 0.000 1.397 23 H HN 0.633 nan 8.280 nan 0.000 0.473 24 A N 4.788 127.447 122.820 -0.268 0.000 3.016 24 A HA 0.355 4.675 4.320 0.000 0.000 0.303 24 A C 0.326 177.671 177.584 -0.399 0.000 1.507 24 A CA -0.241 51.642 52.037 -0.256 0.000 1.196 24 A CB -0.797 18.104 19.000 -0.166 0.000 1.169 24 A HN 0.744 nan 8.150 nan 0.000 0.544 25 S N 0.252 115.683 115.700 -0.448 0.000 2.614 25 S HA 0.435 4.905 4.470 0.000 0.000 0.265 25 S C 0.531 175.041 174.600 -0.150 0.000 1.303 25 S CA -0.232 57.771 58.200 -0.328 0.000 1.000 25 S CB 0.175 63.255 63.200 -0.199 0.000 0.935 25 S HN 0.366 nan 8.310 nan 0.000 0.551 26 F N 1.075 120.982 119.950 -0.072 0.000 2.546 26 F HA 0.136 4.663 4.527 0.000 0.000 0.298 26 F C 1.789 177.578 175.800 -0.019 0.000 1.120 26 F CA 0.684 58.662 58.000 -0.037 0.000 1.456 26 F CB -0.260 38.726 39.000 -0.024 0.000 1.088 26 F HN 0.582 nan 8.300 nan 0.000 0.572 27 N N -0.824 117.975 118.700 0.164 0.000 2.160 27 N HA 0.103 4.843 4.740 0.000 0.000 0.226 27 N C -0.447 175.112 175.510 0.081 0.000 1.256 27 N CA 0.147 53.264 53.050 0.112 0.000 0.890 27 N CB 0.633 39.175 38.487 0.092 0.000 1.116 27 N HN 0.298 nan 8.380 nan 0.000 0.517 28 N N -0.999 117.736 118.700 0.059 0.000 3.356 28 N HA 0.226 4.966 4.740 0.000 0.000 0.246 28 N C -1.890 173.636 175.510 0.026 0.000 1.480 28 N CA -0.207 52.879 53.050 0.060 0.000 0.877 28 N CB 1.354 39.882 38.487 0.069 0.000 1.431 28 N HN -0.247 nan 8.380 nan 0.000 0.500 29 T N 0.922 115.508 114.554 0.054 0.000 3.097 29 T HA 0.517 4.867 4.350 0.000 0.000 0.332 29 T C -1.475 173.274 174.700 0.082 0.000 1.269 29 T CA -0.482 61.646 62.100 0.046 0.000 1.076 29 T CB 1.183 70.079 68.868 0.047 0.000 1.209 29 T HN 0.507 nan 8.240 nan 0.000 0.474 30 I N -0.694 119.936 120.570 0.099 0.000 2.534 30 I HA 0.787 4.957 4.170 0.000 0.000 0.288 30 I C -0.982 175.210 176.117 0.125 0.000 1.077 30 I CA -1.147 60.217 61.300 0.106 0.000 1.051 30 I CB 1.934 39.960 38.000 0.043 0.000 1.234 30 I HN 0.341 nan 8.210 nan 0.000 0.425 31 V N 4.409 124.414 119.914 0.151 0.000 2.304 31 V HA 0.425 4.545 4.120 0.000 0.000 0.269 31 V C 0.214 176.425 176.094 0.194 0.000 1.036 31 V CA -0.150 62.237 62.300 0.145 0.000 0.840 31 V CB 0.742 32.638 31.823 0.120 0.000 1.036 31 V HN 0.867 nan 8.190 nan 0.000 0.466 32 T N 6.690 121.354 114.554 0.182 0.000 2.753 32 T HA 0.499 4.849 4.350 0.000 0.000 0.297 32 T C -0.043 174.747 174.700 0.150 0.000 0.981 32 T CA -0.212 62.019 62.100 0.219 0.000 0.956 32 T CB 0.401 69.377 68.868 0.180 0.000 0.936 32 T HN 0.281 nan 8.240 nan 0.000 0.463 33 I N 3.950 124.582 120.570 0.102 0.000 2.325 33 I HA 0.417 4.587 4.170 0.000 0.000 0.291 33 I C 0.749 176.883 176.117 0.029 0.000 1.019 33 I CA -0.222 61.088 61.300 0.016 0.000 1.302 33 I CB 0.921 38.900 38.000 -0.036 0.000 1.401 33 I HN 0.560 nan 8.210 nan 0.000 0.485 34 T N 4.599 119.172 114.554 0.033 0.000 2.883 34 T HA 0.287 4.637 4.350 0.000 0.000 0.301 34 T C -0.628 174.093 174.700 0.035 0.000 1.158 34 T CA -0.790 61.346 62.100 0.061 0.000 1.007 34 T CB 1.857 70.805 68.868 0.135 0.000 1.186 34 T HN 0.696 nan 8.240 nan 0.000 0.499 35 D N 2.143 122.578 120.400 0.057 0.000 2.361 35 D HA 0.122 4.762 4.640 0.000 0.000 0.239 35 D C 1.159 177.480 176.300 0.034 0.000 1.200 35 D CA -0.320 53.706 54.000 0.044 0.000 0.915 35 D CB 0.768 41.608 40.800 0.067 0.000 1.170 35 D HN 0.664 nan 8.370 nan 0.000 0.444 36 R N -0.333 120.177 120.500 0.016 0.000 2.139 36 R HA -0.180 4.160 4.340 0.000 0.000 0.243 36 R C 2.291 178.613 176.300 0.038 0.000 1.145 36 R CA 1.574 57.682 56.100 0.012 0.000 0.976 36 R CB -0.107 30.195 30.300 0.004 0.000 0.866 36 R HN 0.520 nan 8.270 nan 0.000 0.449 37 Q N -1.133 118.692 119.800 0.041 0.000 2.124 37 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 37 Q C 1.403 177.439 176.000 0.059 0.000 0.977 37 Q CA 1.700 57.529 55.803 0.044 0.000 0.850 37 Q CB 0.138 28.899 28.738 0.038 0.000 0.901 37 Q HN 0.625 nan 8.270 nan 0.000 0.429 38 G N 0.787 109.635 108.800 0.079 0.000 2.151 38 G HA2 -0.140 3.820 3.960 0.000 0.000 0.140 38 G HA3 -0.140 3.820 3.960 0.000 0.000 0.140 38 G C -0.417 174.527 174.900 0.074 0.000 1.020 38 G CA -0.424 44.735 45.100 0.099 0.000 0.688 38 G HN 0.202 nan 8.290 nan 0.000 0.500 39 N N 1.464 120.209 118.700 0.074 0.000 2.411 39 N HA 0.522 5.262 4.740 0.000 0.000 0.259 39 N C 0.671 176.232 175.510 0.086 0.000 1.103 39 N CA 0.579 53.674 53.050 0.074 0.000 0.954 39 N CB 1.566 40.100 38.487 0.079 0.000 1.085 39 N HN 0.706 nan 8.380 nan 0.000 0.485 40 A N 2.582 125.453 122.820 0.084 0.000 2.567 40 A HA 0.079 4.399 4.320 0.000 0.000 0.240 40 A C 1.083 178.700 177.584 0.055 0.000 1.053 40 A CA 0.236 52.332 52.037 0.098 0.000 0.755 40 A CB -0.017 19.064 19.000 0.135 0.000 0.978 40 A HN 0.803 nan 8.150 nan 0.000 0.507 41 L N 2.073 123.290 121.223 -0.010 0.000 2.600 41 L HA 0.460 4.800 4.340 0.000 0.000 0.213 41 L C 1.114 177.805 176.870 -0.298 0.000 1.045 41 L CA 0.596 55.307 54.840 -0.215 0.000 0.863 41 L CB 0.160 42.078 42.059 -0.236 0.000 1.189 41 L HN 0.859 nan 8.230 nan 0.000 0.484 42 G N -0.656 108.053 108.800 -0.153 0.000 2.596 42 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 42 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 42 G C -2.350 172.515 174.900 -0.057 0.000 1.513 42 G CA -0.582 44.378 45.100 -0.234 0.000 0.851 42 G HN 0.091 nan 8.290 nan 0.000 0.548 43 W N 0.001 121.274 121.300 -0.044 0.000 3.062 43 W HA 0.849 5.509 4.660 0.000 0.000 0.336 43 W C -0.765 175.742 176.519 -0.020 0.000 1.224 43 W CA -1.213 56.119 57.345 -0.022 0.000 1.159 43 W CB 1.542 30.993 29.460 -0.015 0.000 1.454 43 W HN 1.341 nan 8.180 nan 0.000 0.569 44 A N 1.133 124.232 122.820 0.465 0.000 2.498 44 A HA 0.736 5.056 4.320 0.000 0.000 0.298 44 A C -1.322 176.466 177.584 0.341 0.000 1.075 44 A CA -0.644 51.591 52.037 0.330 0.000 0.714 44 A CB 1.971 21.044 19.000 0.122 0.000 1.299 44 A HN 0.617 nan 8.150 nan 0.000 0.407 45 T N 0.460 115.165 114.554 0.253 0.000 2.949 45 T HA 0.518 4.868 4.350 0.000 0.000 0.300 45 T C 1.105 175.841 174.700 0.060 0.000 0.988 45 T CA 0.456 62.641 62.100 0.142 0.000 0.993 45 T CB 0.866 69.803 68.868 0.115 0.000 0.984 45 T HN 1.822 nan 8.240 nan 0.000 0.442 46 A N 4.718 127.574 122.820 0.061 0.000 1.906 46 A HA -0.100 4.220 4.320 0.000 0.000 0.222 46 A C 2.324 179.898 177.584 -0.017 0.000 1.282 46 A CA 3.044 55.117 52.037 0.060 0.000 0.675 46 A CB -1.672 17.431 19.000 0.172 0.000 0.838 46 A HN 1.178 nan 8.150 nan 0.000 0.469 47 G N -1.302 107.527 108.800 0.048 0.000 2.587 47 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 47 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 47 G C 1.620 176.493 174.900 -0.046 0.000 1.240 47 G CA 1.470 46.591 45.100 0.035 0.000 0.794 47 G HN 1.065 nan 8.290 nan 0.000 0.580 48 G N 0.050 108.844 108.800 -0.011 0.000 2.470 48 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 48 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 48 G C 1.860 176.705 174.900 -0.092 0.000 1.121 48 G CA 1.207 46.299 45.100 -0.013 0.000 0.766 48 G HN 0.424 nan 8.290 nan 0.000 0.553 49 S N 0.034 115.635 115.700 -0.165 0.000 2.595 49 S HA 0.297 4.767 4.470 0.000 0.000 0.235 49 S C 1.642 175.965 174.600 -0.462 0.000 0.974 49 S CA 0.993 59.026 58.200 -0.278 0.000 0.942 49 S CB -0.092 62.925 63.200 -0.305 0.000 0.766 49 S HN 1.003 nan 8.310 nan 0.000 0.536 50 G N 1.291 109.836 108.800 -0.425 0.000 1.828 50 G HA2 -0.083 3.877 3.960 0.000 0.000 0.128 50 G HA3 -0.083 3.877 3.960 0.000 0.000 0.128 50 G C -0.234 174.490 174.900 -0.294 0.000 2.299 50 G CA -0.406 44.454 45.100 -0.400 0.000 1.389 50 G HN 0.415 nan 8.290 nan 0.000 0.437 51 F N 2.786 122.706 119.950 -0.049 0.000 2.450 51 F HA 0.914 5.441 4.527 0.000 0.000 0.339 51 F C 0.683 176.475 175.800 -0.014 0.000 1.146 51 F CA -1.059 56.922 58.000 -0.031 0.000 1.267 51 F CB 0.274 39.249 39.000 -0.042 0.000 1.178 51 F HN 0.361 nan 8.300 nan 0.000 0.585 52 R N 0.366 121.023 120.500 0.261 0.000 3.018 52 R HA 0.667 5.008 4.340 0.000 0.000 0.243 52 R C 0.763 177.142 176.300 0.131 0.000 1.315 52 R CA -0.445 55.757 56.100 0.170 0.000 1.039 52 R CB 0.433 30.789 30.300 0.092 0.000 1.315 52 R HN 0.976 nan 8.270 nan 0.000 0.492 53 G N 0.614 109.468 108.800 0.089 0.000 2.622 53 G HA2 -0.431 3.529 3.960 0.000 0.000 0.307 53 G HA3 -0.431 3.529 3.960 0.000 0.000 0.307 53 G C 1.031 175.960 174.900 0.047 0.000 1.226 53 G CA 1.827 46.962 45.100 0.059 0.000 0.997 53 G HN 0.715 nan 8.290 nan 0.000 0.551 54 S N 0.726 116.440 115.700 0.024 0.000 2.392 54 S HA -0.244 4.226 4.470 0.000 0.000 0.225 54 S C 2.147 176.729 174.600 -0.031 0.000 1.041 54 S CA 2.373 60.573 58.200 0.000 0.000 1.100 54 S CB -0.610 62.584 63.200 -0.009 0.000 1.029 54 S HN 0.829 nan 8.310 nan 0.000 0.424 55 R N 1.764 122.212 120.500 -0.087 0.000 2.159 55 R HA -0.040 4.300 4.340 0.000 0.000 0.237 55 R C 2.518 178.666 176.300 -0.253 0.000 1.131 55 R CA 1.275 57.211 56.100 -0.273 0.000 0.982 55 R CB -0.522 29.468 30.300 -0.517 0.000 0.868 55 R HN 0.679 nan 8.270 nan 0.000 0.453 56 K N 0.935 121.360 120.400 0.042 0.000 2.173 56 K HA -0.137 4.183 4.320 0.000 0.000 0.207 56 K C 0.825 177.514 176.600 0.147 0.000 1.046 56 K CA 1.509 57.936 56.287 0.233 0.000 0.929 56 K CB -0.061 32.550 32.500 0.185 0.000 0.720 56 K HN -0.037 nan 8.250 nan 0.000 0.453 57 S N 0.932 116.669 115.700 0.062 0.000 2.257 57 S HA 0.131 4.601 4.470 0.000 0.000 0.191 57 S C -0.714 173.907 174.600 0.034 0.000 1.386 57 S CA -0.562 57.676 58.200 0.064 0.000 1.233 57 S CB 0.232 63.477 63.200 0.076 0.000 1.138 57 S HN 0.441 nan 8.310 nan 0.000 0.483 58 T N -0.564 113.999 114.554 0.014 0.000 2.887 58 T HA 0.606 4.956 4.350 0.000 0.000 0.292 58 T C -2.161 172.576 174.700 0.061 0.000 1.087 58 T CA -1.573 60.532 62.100 0.008 0.000 1.009 58 T CB 1.577 70.408 68.868 -0.062 0.000 1.203 58 T HN 0.034 nan 8.240 nan 0.000 0.518 59 P HA -0.069 nan 4.420 nan 0.000 0.217 59 P C 1.458 178.879 177.300 0.201 0.000 1.150 59 P CA 0.925 64.087 63.100 0.102 0.000 0.832 59 P CB -0.053 31.685 31.700 0.064 0.000 0.787 60 F N 1.117 121.071 119.950 0.006 0.000 2.161 60 F HA -0.251 4.276 4.527 0.000 0.000 0.300 60 F C 2.292 178.193 175.800 0.168 0.000 1.089 60 F CA 0.898 58.927 58.000 0.049 0.000 1.282 60 F CB -0.205 38.785 39.000 -0.017 0.000 1.010 60 F HN -0.055 nan 8.300 nan 0.000 0.485 61 A N 0.866 123.861 122.820 0.292 0.000 1.859 61 A HA -0.322 3.998 4.320 0.000 0.000 0.218 61 A C 2.370 180.083 177.584 0.215 0.000 1.209 61 A CA 2.449 54.709 52.037 0.371 0.000 0.639 61 A CB -1.665 17.540 19.000 0.342 0.000 0.835 61 A HN 0.539 nan 8.150 nan 0.000 0.450 62 A N -1.022 121.902 122.820 0.174 0.000 1.896 62 A HA -0.349 3.971 4.320 0.000 0.000 0.220 62 A C 2.250 179.917 177.584 0.138 0.000 1.206 62 A CA 2.523 54.638 52.037 0.131 0.000 0.647 62 A CB -0.907 18.157 19.000 0.106 0.000 0.828 62 A HN 0.751 nan 8.150 nan 0.000 0.455 63 Q N -0.740 119.172 119.800 0.187 0.000 1.956 63 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 63 Q C 2.070 178.163 176.000 0.156 0.000 0.998 63 Q CA 2.646 58.566 55.803 0.195 0.000 0.855 63 Q CB -0.487 28.427 28.738 0.292 0.000 0.928 63 Q HN 0.530 nan 8.270 nan 0.000 0.418 64 V N 0.572 120.572 119.914 0.143 0.000 2.453 64 V HA -0.268 3.852 4.120 0.000 0.000 0.252 64 V C 1.931 178.014 176.094 -0.019 0.000 1.068 64 V CA 2.216 64.521 62.300 0.008 0.000 1.070 64 V CB -0.793 30.901 31.823 -0.216 0.000 0.664 64 V HN 0.555 nan 8.190 nan 0.000 0.461 65 A N 0.213 123.041 122.820 0.014 0.000 1.821 65 A HA 0.061 4.381 4.320 0.000 0.000 0.215 65 A C 2.544 180.157 177.584 0.048 0.000 1.214 65 A CA 2.136 54.184 52.037 0.018 0.000 0.608 65 A CB -1.494 17.539 19.000 0.056 0.000 0.862 65 A HN 0.924 nan 8.150 nan 0.000 0.448 66 A N 0.763 123.630 122.820 0.079 0.000 1.903 66 A HA -0.295 4.025 4.320 0.000 0.000 0.219 66 A C 1.982 179.621 177.584 0.092 0.000 1.191 66 A CA 2.448 54.543 52.037 0.097 0.000 0.638 66 A CB -1.035 18.031 19.000 0.110 0.000 0.823 66 A HN 0.831 nan 8.150 nan 0.000 0.451 67 E N -0.367 119.878 120.200 0.075 0.000 2.209 67 E HA -0.259 4.091 4.350 0.000 0.000 0.196 67 E C 2.062 178.674 176.600 0.020 0.000 0.993 67 E CA 1.382 57.812 56.400 0.050 0.000 0.819 67 E CB -0.325 29.404 29.700 0.048 0.000 0.745 67 E HN 0.679 nan 8.360 nan 0.000 0.477 68 R N 0.767 121.271 120.500 0.008 0.000 2.153 68 R HA -0.060 4.280 4.340 0.000 0.000 0.218 68 R C 2.425 178.706 176.300 -0.032 0.000 1.072 68 R CA 1.229 57.313 56.100 -0.026 0.000 0.990 68 R CB -0.344 29.926 30.300 -0.050 0.000 0.889 68 R HN 0.523 nan 8.270 nan 0.000 0.452 69 C N -0.701 118.601 119.300 0.003 0.000 2.486 69 C HA 0.306 4.766 4.460 0.000 0.000 0.279 69 C C 2.750 177.745 174.990 0.008 0.000 1.302 69 C CA 0.247 59.259 59.018 -0.010 0.000 1.720 69 C CB -0.793 26.975 27.740 0.047 0.000 2.030 69 C HN 0.500 nan 8.230 nan 0.000 0.490 70 A N 1.143 124.008 122.820 0.075 0.000 1.958 70 A HA -0.275 4.045 4.320 0.000 0.000 0.221 70 A C 1.743 179.338 177.584 0.019 0.000 1.178 70 A CA 2.374 54.478 52.037 0.112 0.000 0.642 70 A CB -1.324 17.711 19.000 0.059 0.000 0.816 70 A HN 0.745 nan 8.150 nan 0.000 0.453 71 D N -1.444 118.943 120.400 -0.022 0.000 2.488 71 D HA 0.329 4.969 4.640 0.000 0.000 0.260 71 D C 0.736 177.001 176.300 -0.059 0.000 1.273 71 D CA 0.752 54.727 54.000 -0.042 0.000 0.912 71 D CB -0.213 40.557 40.800 -0.050 0.000 0.982 71 D HN 0.360 nan 8.370 nan 0.000 0.492 72 A N -1.128 121.655 122.820 -0.062 0.000 2.680 72 A HA 0.124 4.444 4.320 0.000 0.000 0.183 72 A C 1.374 178.868 177.584 -0.150 0.000 1.506 72 A CA 0.327 52.293 52.037 -0.117 0.000 1.119 72 A CB 0.168 19.053 19.000 -0.191 0.000 1.424 72 A HN 0.259 nan 8.150 nan 0.000 0.540 73 V N -2.817 117.063 119.914 -0.057 0.000 3.307 73 V HA 0.271 4.391 4.120 0.000 0.000 0.244 73 V C 1.675 177.847 176.094 0.130 0.000 1.196 73 V CA 1.335 63.613 62.300 -0.038 0.000 1.132 73 V CB -0.547 31.287 31.823 0.018 0.000 0.875 73 V HN 0.218 nan 8.190 nan 0.000 0.468 74 K N 1.128 121.621 120.400 0.154 0.000 2.211 74 K HA -0.130 4.190 4.320 0.000 0.000 0.204 74 K C 2.108 178.784 176.600 0.128 0.000 1.047 74 K CA 1.746 58.120 56.287 0.144 0.000 0.935 74 K CB -0.064 32.442 32.500 0.009 0.000 0.728 74 K HN 0.689 nan 8.250 nan 0.000 0.452 75 E N -0.149 120.127 120.200 0.126 0.000 2.268 75 E HA -0.190 4.160 4.350 0.000 0.000 0.195 75 E C 0.865 177.609 176.600 0.240 0.000 0.995 75 E CA 0.982 57.470 56.400 0.146 0.000 0.836 75 E CB -0.404 29.377 29.700 0.134 0.000 0.763 75 E HN 0.345 nan 8.360 nan 0.000 0.491 76 Y N 1.411 121.730 120.300 0.032 0.000 2.473 76 Y HA 0.277 4.827 4.550 0.000 0.000 0.329 76 Y C 1.472 177.394 175.900 0.037 0.000 1.207 76 Y CA -0.056 58.061 58.100 0.029 0.000 1.266 76 Y CB -0.440 38.038 38.460 0.030 0.000 1.091 76 Y HN 0.221 nan 8.280 nan 0.000 0.501 77 G N 0.462 109.353 108.800 0.152 0.000 2.225 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 77 G C 0.051 175.027 174.900 0.126 0.000 1.024 77 G CA 0.014 45.173 45.100 0.099 0.000 0.784 77 G HN 0.168 nan 8.290 nan 0.000 0.507 78 I N -0.075 120.606 120.570 0.184 0.000 2.416 78 I HA 0.293 4.463 4.170 0.000 0.000 0.288 78 I C 0.967 177.249 176.117 0.275 0.000 1.051 78 I CA 0.041 61.472 61.300 0.217 0.000 1.375 78 I CB 1.358 39.516 38.000 0.264 0.000 1.407 78 I HN 0.021 nan 8.210 nan 0.000 0.516 79 K N 4.565 125.098 120.400 0.222 0.000 2.504 79 K HA 0.158 4.478 4.320 0.000 0.000 0.203 79 K C 0.124 176.876 176.600 0.253 0.000 1.350 79 K CA 0.193 56.612 56.287 0.219 0.000 0.953 79 K CB 0.371 32.939 32.500 0.114 0.000 1.243 79 K HN 0.783 nan 8.250 nan 0.000 0.534 80 N N 0.764 119.551 118.700 0.144 0.000 2.405 80 N HA 0.717 5.457 4.740 0.000 0.000 0.285 80 N C -0.570 174.907 175.510 -0.054 0.000 1.262 80 N CA -0.990 52.102 53.050 0.069 0.000 0.773 80 N CB 2.345 40.858 38.487 0.043 0.000 1.490 80 N HN -0.022 nan 8.380 nan 0.000 0.486 81 L N -4.025 117.134 121.223 -0.107 0.000 3.079 81 L HA 0.574 4.914 4.340 0.000 0.000 0.278 81 L C -1.686 175.101 176.870 -0.138 0.000 1.026 81 L CA -1.067 53.668 54.840 -0.175 0.000 0.963 81 L CB 1.497 43.338 42.059 -0.364 0.000 1.526 81 L HN 0.653 nan 8.230 nan 0.000 0.397 82 E N 0.116 120.231 120.200 -0.142 0.000 2.405 82 E HA 0.756 5.106 4.350 0.000 0.000 0.249 82 E C -1.337 175.183 176.600 -0.134 0.000 1.028 82 E CA -1.134 55.198 56.400 -0.113 0.000 0.897 82 E CB 2.510 32.150 29.700 -0.099 0.000 1.262 82 E HN 0.399 nan 8.360 nan 0.000 0.442 83 V N 1.360 121.211 119.914 -0.105 0.000 2.483 83 V HA 0.310 4.430 4.120 0.000 0.000 0.297 83 V C -1.009 175.027 176.094 -0.097 0.000 1.027 83 V CA -0.667 61.575 62.300 -0.097 0.000 0.855 83 V CB 1.422 33.214 31.823 -0.053 0.000 0.995 83 V HN 0.547 nan 8.190 nan 0.000 0.424 84 M N 6.191 125.716 119.600 -0.125 0.000 2.016 84 M HA 0.555 5.035 4.480 0.000 0.000 0.315 84 M C -0.974 175.336 176.300 0.017 0.000 0.930 84 M CA -0.210 55.037 55.300 -0.088 0.000 0.899 84 M CB 1.107 33.539 32.600 -0.279 0.000 1.401 84 M HN 0.429 nan 8.290 nan 0.000 0.386 85 V N 4.085 124.012 119.914 0.021 0.000 2.769 85 V HA 0.774 4.894 4.120 0.000 0.000 0.312 85 V C -0.551 175.565 176.094 0.036 0.000 1.058 85 V CA -0.781 61.539 62.300 0.034 0.000 0.952 85 V CB 2.298 34.126 31.823 0.008 0.000 1.019 85 V HN 0.733 nan 8.190 nan 0.000 0.445 86 K N 1.629 122.049 120.400 0.034 0.000 2.546 86 K HA 0.794 5.114 4.320 0.000 0.000 0.264 86 K C -0.340 176.243 176.600 -0.029 0.000 0.937 86 K CA -0.338 55.963 56.287 0.022 0.000 0.833 86 K CB 2.132 34.671 32.500 0.064 0.000 1.378 86 K HN 1.514 nan 8.250 nan 0.000 0.432 87 G N 1.801 110.566 108.800 -0.058 0.000 2.712 87 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 87 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 87 G C -2.648 172.133 174.900 -0.198 0.000 1.321 87 G CA -0.420 44.599 45.100 -0.135 0.000 0.813 87 G HN 0.543 nan 8.290 nan 0.000 0.599 88 P HA 0.499 nan 4.420 nan 0.000 0.322 88 P C 1.196 178.208 177.300 -0.479 0.000 1.414 88 P CA 1.547 64.414 63.100 -0.389 0.000 0.876 88 P CB -0.202 31.189 31.700 -0.515 0.000 2.176 89 G N 0.070 108.416 108.800 -0.758 0.000 2.916 89 G HA2 -0.113 3.847 3.960 0.000 0.000 0.533 89 G HA3 -0.113 3.847 3.960 0.000 0.000 0.533 89 G C -2.588 172.201 174.900 -0.185 0.000 1.516 89 G CA -0.302 44.500 45.100 -0.497 0.000 0.944 89 G HN 0.582 nan 8.290 nan 0.000 0.555 90 P HA 0.372 nan 4.420 nan 0.000 0.272 90 P C 1.229 178.522 177.300 -0.011 0.000 1.230 90 P CA 1.508 64.602 63.100 -0.011 0.000 0.788 90 P CB 0.709 32.428 31.700 0.031 0.000 0.949 91 G N 1.658 110.465 108.800 0.013 0.000 2.284 91 G HA2 -0.386 3.574 3.960 0.000 0.000 0.261 91 G HA3 -0.386 3.574 3.960 0.000 0.000 0.261 91 G C 1.410 176.312 174.900 0.004 0.000 0.997 91 G CA 0.569 45.685 45.100 0.028 0.000 0.621 91 G HN 0.671 nan 8.290 nan 0.000 0.534 92 R N 0.877 121.357 120.500 -0.033 0.000 2.204 92 R HA -0.170 4.170 4.340 0.000 0.000 0.253 92 R C 2.066 178.354 176.300 -0.020 0.000 1.172 92 R CA 2.427 58.498 56.100 -0.048 0.000 0.994 92 R CB -0.197 30.052 30.300 -0.085 0.000 0.874 92 R HN 0.691 nan 8.270 nan 0.000 0.462 93 E N -1.916 118.281 120.200 -0.006 0.000 2.406 93 E HA 0.009 4.359 4.350 0.000 0.000 0.204 93 E C 1.585 178.198 176.600 0.022 0.000 0.820 93 E CA 0.350 56.753 56.400 0.005 0.000 1.136 93 E CB 0.179 29.880 29.700 0.002 0.000 1.129 93 E HN 0.116 nan 8.360 nan 0.000 0.530 94 S N 0.736 116.454 115.700 0.030 0.000 2.372 94 S HA -0.290 4.180 4.470 0.000 0.000 0.227 94 S C 2.183 176.820 174.600 0.063 0.000 1.044 94 S CA 2.294 60.523 58.200 0.049 0.000 1.050 94 S CB -0.559 62.680 63.200 0.065 0.000 0.901 94 S HN 0.363 nan 8.310 nan 0.000 0.447 95 T N 1.267 115.859 114.554 0.062 0.000 2.635 95 T HA -0.145 4.205 4.350 0.000 0.000 0.267 95 T C 1.704 176.444 174.700 0.067 0.000 1.040 95 T CA 1.981 64.124 62.100 0.071 0.000 1.156 95 T CB -0.683 68.222 68.868 0.062 0.000 0.863 95 T HN 0.533 nan 8.240 nan 0.000 0.430 96 I N 0.590 121.188 120.570 0.048 0.000 2.118 96 I HA -0.227 3.943 4.170 0.000 0.000 0.241 96 I C 2.968 179.118 176.117 0.055 0.000 1.070 96 I CA 1.809 63.134 61.300 0.043 0.000 1.327 96 I CB -0.522 37.492 38.000 0.024 0.000 1.034 96 I HN 0.219 nan 8.210 nan 0.000 0.405 97 R N 1.027 121.557 120.500 0.049 0.000 2.097 97 R HA -0.201 4.139 4.340 0.000 0.000 0.236 97 R C 2.507 178.844 176.300 0.062 0.000 1.135 97 R CA 1.856 57.984 56.100 0.048 0.000 0.934 97 R CB -0.772 29.551 30.300 0.039 0.000 0.846 97 R HN 0.434 nan 8.270 nan 0.000 0.431 98 A N 1.183 124.046 122.820 0.073 0.000 1.933 98 A HA -0.155 4.165 4.320 0.000 0.000 0.218 98 A C 2.093 179.735 177.584 0.097 0.000 1.175 98 A CA 1.057 53.144 52.037 0.083 0.000 0.628 98 A CB -0.501 18.561 19.000 0.103 0.000 0.814 98 A HN 0.240 nan 8.150 nan 0.000 0.444 99 L N 1.615 122.908 121.223 0.116 0.000 1.943 99 L HA -0.256 4.084 4.340 0.000 0.000 0.215 99 L C 2.388 179.393 176.870 0.226 0.000 1.074 99 L CA 2.801 57.749 54.840 0.179 0.000 0.759 99 L CB -0.942 41.209 42.059 0.153 0.000 0.888 99 L HN 0.672 nan 8.230 nan 0.000 0.433 100 N N 0.198 119.004 118.700 0.176 0.000 2.149 100 N HA -0.228 4.512 4.740 0.000 0.000 0.188 100 N C 1.597 177.170 175.510 0.105 0.000 1.019 100 N CA 1.712 54.865 53.050 0.173 0.000 0.857 100 N CB -0.326 38.226 38.487 0.108 0.000 0.997 100 N HN 0.489 nan 8.380 nan 0.000 0.426 101 A N 0.466 123.330 122.820 0.073 0.000 2.178 101 A HA 0.189 4.509 4.320 0.000 0.000 0.218 101 A C 2.216 179.803 177.584 0.005 0.000 1.157 101 A CA 1.297 53.356 52.037 0.037 0.000 0.689 101 A CB -0.654 18.369 19.000 0.037 0.000 0.787 101 A HN 0.557 nan 8.150 nan 0.000 0.465 102 A N -1.601 121.215 122.820 -0.007 0.000 2.238 102 A HA 0.422 4.742 4.320 0.000 0.000 0.208 102 A C 1.559 179.014 177.584 -0.216 0.000 1.177 102 A CA 1.065 53.041 52.037 -0.102 0.000 0.804 102 A CB -0.791 18.137 19.000 -0.119 0.000 0.823 102 A HN 1.824 nan 8.150 nan 0.000 0.482 103 G N -1.994 106.723 108.800 -0.138 0.000 2.145 103 G HA2 -0.158 3.802 3.960 0.000 0.000 0.176 103 G HA3 -0.158 3.802 3.960 0.000 0.000 0.176 103 G C -0.334 174.482 174.900 -0.141 0.000 1.013 103 G CA -0.286 44.728 45.100 -0.143 0.000 0.689 103 G HN 0.201 nan 8.290 nan 0.000 0.506 104 F N -0.048 119.907 119.950 0.009 0.000 2.422 104 F HA 0.685 5.212 4.527 0.000 0.000 0.333 104 F C 0.958 176.762 175.800 0.006 0.000 1.095 104 F CA -1.906 56.099 58.000 0.008 0.000 1.038 104 F CB 1.594 40.598 39.000 0.007 0.000 1.156 104 F HN 0.050 nan 8.300 nan 0.000 0.483 105 R N 4.006 124.664 120.500 0.263 0.000 3.247 105 R HA 0.275 4.615 4.340 0.000 0.000 0.212 105 R C -0.389 175.958 176.300 0.078 0.000 1.604 105 R CA -0.034 56.142 56.100 0.126 0.000 1.279 105 R CB -1.055 29.302 30.300 0.095 0.000 1.277 105 R HN 0.650 nan 8.270 nan 0.000 0.669 106 I N 2.390 123.006 120.570 0.077 0.000 2.872 106 I HA -0.074 4.096 4.170 0.000 0.000 0.291 106 I C 0.932 177.056 176.117 0.012 0.000 1.216 106 I CA 1.315 62.634 61.300 0.032 0.000 1.424 106 I CB 0.774 38.798 38.000 0.040 0.000 1.351 106 I HN 0.923 nan 8.210 nan 0.000 0.592 107 T N 2.166 116.714 114.554 -0.010 0.000 2.310 107 T HA 0.301 4.651 4.350 0.000 0.000 0.157 107 T C -0.104 174.587 174.700 -0.016 0.000 0.772 107 T CA -0.643 61.450 62.100 -0.011 0.000 0.860 107 T CB -0.213 68.645 68.868 -0.017 0.000 2.770 107 T HN 0.424 nan 8.240 nan 0.000 0.373 108 N N 1.498 120.183 118.700 -0.025 0.000 2.401 108 N HA 0.532 5.272 4.740 0.000 0.000 0.255 108 N C -0.976 174.515 175.510 -0.032 0.000 1.110 108 N CA -0.098 52.937 53.050 -0.024 0.000 0.949 108 N CB 0.235 38.707 38.487 -0.025 0.000 1.110 108 N HN 0.474 nan 8.380 nan 0.000 0.490 109 I N 1.749 122.306 120.570 -0.022 0.000 2.377 109 I HA 0.402 4.573 4.170 0.000 0.000 0.293 109 I C -0.238 175.869 176.117 -0.016 0.000 0.987 109 I CA -0.550 60.736 61.300 -0.022 0.000 1.185 109 I CB 1.402 39.394 38.000 -0.014 0.000 1.341 109 I HN 0.429 nan 8.210 nan 0.000 0.455 110 T N 0.634 115.178 114.554 -0.017 0.000 3.032 110 T HA 0.188 4.538 4.350 0.000 0.000 0.312 110 T C -0.817 173.882 174.700 -0.001 0.000 1.078 110 T CA -0.760 61.336 62.100 -0.007 0.000 1.028 110 T CB 1.972 70.837 68.868 -0.005 0.000 1.091 110 T HN 0.479 nan 8.240 nan 0.000 0.457 111 D N 2.672 123.074 120.400 0.002 0.000 2.767 111 D HA 0.257 4.897 4.640 0.000 0.000 0.241 111 D C 0.930 177.239 176.300 0.014 0.000 1.187 111 D CA -0.624 53.379 54.000 0.005 0.000 0.999 111 D CB -0.086 40.711 40.800 -0.004 0.000 1.042 111 D HN 0.545 nan 8.370 nan 0.000 0.510 112 V N 1.324 121.254 119.914 0.026 0.000 1.959 112 V HA 0.207 4.328 4.120 0.000 0.000 0.242 112 V C 0.476 176.592 176.094 0.037 0.000 1.613 112 V CA -0.426 61.895 62.300 0.035 0.000 1.566 112 V CB -1.091 30.761 31.823 0.048 0.000 1.547 112 V HN 0.200 nan 8.190 nan 0.000 0.503 113 T N 6.138 120.707 114.554 0.025 0.000 2.856 113 T HA 0.401 4.751 4.350 0.000 0.000 0.292 113 T C -1.859 172.859 174.700 0.030 0.000 0.980 113 T CA -0.526 61.588 62.100 0.023 0.000 1.091 113 T CB 1.281 70.151 68.868 0.003 0.000 0.936 113 T HN 0.627 nan 8.240 nan 0.000 0.503 114 P HA 0.351 nan 4.420 nan 0.000 0.271 114 P C -1.096 176.231 177.300 0.044 0.000 1.216 114 P CA -0.460 62.663 63.100 0.040 0.000 0.776 114 P CB 0.282 32.005 31.700 0.037 0.000 0.881 115 I N 0.562 121.169 120.570 0.062 0.000 2.605 115 I HA 0.271 4.441 4.170 0.000 0.000 0.268 115 I C -2.504 173.694 176.117 0.135 0.000 1.265 115 I CA -2.456 58.888 61.300 0.073 0.000 1.049 115 I CB 0.262 38.292 38.000 0.050 0.000 1.329 115 I HN 0.131 nan 8.210 nan 0.000 0.494 116 P HA 0.203 nan 4.420 nan 0.000 0.271 116 P C -0.372 177.078 177.300 0.252 0.000 1.216 116 P CA 0.058 63.254 63.100 0.160 0.000 0.776 116 P CB 0.552 32.297 31.700 0.074 0.000 0.881 117 H N 1.667 120.741 119.070 0.006 0.000 3.775 117 H HA 0.092 4.649 4.556 0.000 0.000 0.200 117 H C 0.786 176.117 175.328 0.006 0.000 1.655 117 H CA -0.094 55.957 56.048 0.006 0.000 1.359 117 H CB -1.825 27.940 29.762 0.005 0.000 1.643 117 H HN 0.581 nan 8.280 nan 0.000 0.706 118 N N -0.281 118.487 118.700 0.113 0.000 2.727 118 N HA -0.202 4.538 4.740 0.000 0.000 0.251 118 N C 1.013 176.556 175.510 0.056 0.000 1.040 118 N CA 0.170 53.258 53.050 0.065 0.000 0.712 118 N CB -0.770 37.746 38.487 0.048 0.000 0.912 118 N HN 0.692 nan 8.380 nan 0.000 0.545 119 G N -0.095 108.736 108.800 0.052 0.000 2.564 119 G HA2 0.027 3.987 3.960 0.000 0.000 0.212 119 G HA3 0.027 3.987 3.960 0.000 0.000 0.212 119 G C 0.751 175.663 174.900 0.020 0.000 1.199 119 G CA 0.690 45.808 45.100 0.029 0.000 0.832 119 G HN 0.525 nan 8.290 nan 0.000 0.565 120 C N 0.208 119.520 119.300 0.020 0.000 2.396 120 C HA 0.710 5.170 4.460 0.000 0.000 0.359 120 C C 0.599 175.600 174.990 0.017 0.000 1.307 120 C CA -0.869 58.158 59.018 0.015 0.000 2.392 120 C CB 0.773 28.522 27.740 0.014 0.000 2.245 120 C HN 0.423 nan 8.230 nan 0.000 0.615 121 R N 2.804 123.312 120.500 0.014 0.000 2.239 121 R HA 0.375 4.715 4.340 0.000 0.000 0.332 121 R C -2.090 174.219 176.300 0.014 0.000 0.988 121 R CA -0.834 55.275 56.100 0.013 0.000 0.859 121 R CB 0.752 31.058 30.300 0.010 0.000 1.148 121 R HN 0.690 nan 8.270 nan 0.000 0.482 122 P HA 0.153 nan 4.420 nan 0.000 0.269 122 P C -2.454 174.854 177.300 0.013 0.000 1.215 122 P CA -0.848 62.262 63.100 0.018 0.000 0.780 122 P CB 0.239 31.952 31.700 0.022 0.000 0.898 123 P HA 0.120 nan 4.420 nan 0.000 0.274 123 P C 0.607 177.909 177.300 0.004 0.000 1.237 123 P CA -0.296 62.809 63.100 0.008 0.000 0.793 123 P CB 1.268 32.973 31.700 0.008 0.000 0.977 124 K N 1.144 121.545 120.400 0.001 0.000 1.986 124 K HA -0.034 4.286 4.320 0.000 0.000 0.215 124 K C 0.826 177.423 176.600 -0.006 0.000 1.033 124 K CA 0.711 56.997 56.287 -0.002 0.000 0.962 124 K CB -0.668 31.831 32.500 -0.002 0.000 0.755 124 K HN 0.491 nan 8.250 nan 0.000 0.444 125 K N -0.480 119.916 120.400 -0.007 0.000 1.800 125 K HA -0.209 4.111 4.320 0.000 0.000 0.567 125 K C -0.651 175.939 176.600 -0.017 0.000 1.766 125 K CA 0.920 57.200 56.287 -0.011 0.000 0.996 125 K CB -0.331 32.163 32.500 -0.011 0.000 1.627 125 K HN 0.281 nan 8.250 nan 0.000 0.691 126 R N 0.154 120.639 120.500 -0.024 0.000 2.670 126 R HA -0.230 4.110 4.340 0.000 0.000 0.240 126 R C -0.066 176.219 176.300 -0.026 0.000 0.829 126 R CA 0.944 57.025 56.100 -0.032 0.000 0.606 126 R CB -1.465 28.807 30.300 -0.046 0.000 1.372 126 R HN 0.457 nan 8.270 nan 0.000 0.525 127 R N 1.307 121.795 120.500 -0.020 0.000 2.868 127 R HA 0.267 4.607 4.340 0.000 0.000 0.289 127 R C -0.256 176.034 176.300 -0.016 0.000 1.443 127 R CA -0.204 55.886 56.100 -0.016 0.000 1.651 127 R CB 0.473 30.766 30.300 -0.012 0.000 1.242 127 R HN 0.247 nan 8.270 nan 0.000 0.621 128 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 62.290 62.300 -0.017 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