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 2gy9_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRR 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 0.000 176.254 176.300 -0.076 0.000 0.893 12 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 12 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 13 K N 1.200 121.579 120.400 -0.035 0.000 2.374 13 K HA 0.057 4.377 4.320 0.000 0.000 0.202 13 K C -0.344 176.287 176.600 0.052 0.000 1.040 13 K CA 0.331 56.634 56.287 0.027 0.000 1.085 13 K CB 0.444 32.984 32.500 0.067 0.000 0.873 13 K HN 0.447 nan 8.250 nan 0.000 0.539 14 Q N -0.052 119.780 119.800 0.054 0.000 2.391 14 Q HA -0.152 4.188 4.340 0.000 0.000 0.366 14 Q C 0.076 176.123 176.000 0.080 0.000 1.305 14 Q CA 0.390 56.233 55.803 0.066 0.000 1.123 14 Q CB -2.075 26.681 28.738 0.030 0.000 1.259 14 Q HN 0.060 nan 8.270 nan 0.000 0.307 15 V N 1.161 121.148 119.914 0.121 0.000 2.626 15 V HA -0.310 3.811 4.120 0.000 0.000 0.252 15 V C 2.048 178.189 176.094 0.078 0.000 1.067 15 V CA 1.637 63.997 62.300 0.101 0.000 1.081 15 V CB -0.840 31.055 31.823 0.119 0.000 0.686 15 V HN 1.241 nan 8.190 nan 0.000 0.468 16 S N -1.394 114.354 115.700 0.081 0.000 2.083 16 S HA -0.342 4.128 4.470 0.000 0.000 0.220 16 S C 0.322 174.963 174.600 0.067 0.000 1.119 16 S CA 1.674 59.906 58.200 0.054 0.000 1.692 16 S CB -1.382 61.837 63.200 0.033 0.000 2.260 16 S HN 0.725 nan 8.310 nan 0.000 0.584 17 D N 0.727 121.169 120.400 0.071 0.000 2.859 17 D HA 0.635 5.275 4.640 0.000 0.000 0.223 17 D C 0.057 176.388 176.300 0.052 0.000 1.218 17 D CA 0.552 54.593 54.000 0.068 0.000 0.850 17 D CB 1.426 42.252 40.800 0.043 0.000 1.656 17 D HN 0.733 nan 8.370 nan 0.000 0.484 18 G N 0.597 109.419 108.800 0.036 0.000 2.694 18 G HA2 0.522 4.482 3.960 0.000 0.000 0.246 18 G HA3 0.522 4.482 3.960 0.000 0.000 0.246 18 G C -1.524 173.341 174.900 -0.059 0.000 1.205 18 G CA -0.208 44.888 45.100 -0.007 0.000 0.891 18 G HN 0.395 nan 8.290 nan 0.000 0.515 19 V N 0.174 120.012 119.914 -0.126 0.000 2.769 19 V HA 0.763 4.883 4.120 0.000 0.000 0.312 19 V C -0.088 175.813 176.094 -0.321 0.000 1.061 19 V CA -0.331 61.825 62.300 -0.239 0.000 0.931 19 V CB 1.740 33.357 31.823 -0.343 0.000 1.010 19 V HN 1.421 nan 8.190 nan 0.000 0.433 20 A N 2.562 125.189 122.820 -0.321 0.000 2.508 20 A HA 0.553 4.873 4.320 0.000 0.000 0.336 20 A C -0.303 177.147 177.584 -0.223 0.000 1.360 20 A CA -0.526 51.354 52.037 -0.262 0.000 0.841 20 A CB -0.207 18.668 19.000 -0.208 0.000 1.136 20 A HN 0.857 nan 8.150 nan 0.000 0.489 21 H N 2.589 121.635 119.070 -0.039 0.000 2.848 21 H HA 0.182 4.738 4.556 0.000 0.000 0.317 21 H C -0.281 175.047 175.328 0.001 0.000 1.046 21 H CA 0.057 56.096 56.048 -0.013 0.000 1.470 21 H CB 0.945 30.701 29.762 -0.009 0.000 1.483 21 H HN 0.383 nan 8.280 nan 0.000 0.548 22 I N 4.138 124.789 120.570 0.135 0.000 2.464 22 I HA -0.020 4.150 4.170 0.000 0.000 0.277 22 I C 0.478 176.660 176.117 0.110 0.000 1.040 22 I CA -0.573 60.776 61.300 0.082 0.000 1.153 22 I CB 0.129 38.140 38.000 0.018 0.000 1.274 22 I HN 0.555 nan 8.210 nan 0.000 0.469 23 H N 5.798 124.884 119.070 0.026 0.000 2.923 23 H HA 0.552 5.108 4.556 0.000 0.000 0.251 23 H C 0.191 175.523 175.328 0.007 0.000 1.741 23 H CA -0.264 55.793 56.048 0.015 0.000 1.387 23 H CB 0.287 30.055 29.762 0.011 0.000 1.740 23 H HN 0.655 nan 8.280 nan 0.000 0.544 24 A N 3.438 126.140 122.820 -0.196 0.000 2.401 24 A HA 0.551 4.871 4.320 0.000 0.000 0.259 24 A C -0.110 177.289 177.584 -0.308 0.000 1.103 24 A CA 0.257 52.164 52.037 -0.217 0.000 0.789 24 A CB 0.117 19.029 19.000 -0.146 0.000 1.035 24 A HN 0.801 nan 8.150 nan 0.000 0.491 25 S N 0.425 115.980 115.700 -0.241 0.000 2.615 25 S HA 0.602 5.072 4.470 0.000 0.000 0.269 25 S C -0.280 174.283 174.600 -0.060 0.000 1.161 25 S CA -0.533 57.602 58.200 -0.108 0.000 0.817 25 S CB 0.266 63.386 63.200 -0.133 0.000 1.131 25 S HN 0.396 nan 8.310 nan 0.000 0.467 26 F N 1.596 121.507 119.950 -0.065 0.000 2.748 26 F HA 0.233 4.760 4.527 0.000 0.000 0.299 26 F C 2.038 177.825 175.800 -0.021 0.000 1.154 26 F CA 0.127 58.105 58.000 -0.035 0.000 1.446 26 F CB -0.492 38.494 39.000 -0.023 0.000 1.112 26 F HN 0.508 nan 8.300 nan 0.000 0.584 27 N N -0.063 118.722 118.700 0.142 0.000 2.349 27 N HA -0.000 4.740 4.740 0.000 0.000 0.180 27 N C -0.074 175.465 175.510 0.048 0.000 1.024 27 N CA 0.769 53.875 53.050 0.092 0.000 0.869 27 N CB -0.054 38.486 38.487 0.089 0.000 1.022 27 N HN 0.204 nan 8.380 nan 0.000 0.433 28 N N -0.238 118.472 118.700 0.016 0.000 5.647 28 N HA -0.069 4.671 4.740 0.000 0.000 0.142 28 N C -1.435 174.061 175.510 -0.024 0.000 0.992 28 N CA -0.130 52.911 53.050 -0.015 0.000 1.197 28 N CB 0.334 38.827 38.487 0.010 0.000 1.481 28 N HN 0.035 nan 8.380 nan 0.000 1.014 29 T N 1.585 116.099 114.554 -0.066 0.000 2.926 29 T HA 0.467 4.817 4.350 0.000 0.000 0.307 29 T C 0.358 175.065 174.700 0.012 0.000 1.059 29 T CA -0.491 61.576 62.100 -0.056 0.000 1.122 29 T CB 0.639 69.455 68.868 -0.086 0.000 0.972 29 T HN 0.498 nan 8.240 nan 0.000 0.545 30 I N 2.812 123.433 120.570 0.085 0.000 2.534 30 I HA 0.463 4.633 4.170 0.000 0.000 0.288 30 I C -1.212 174.989 176.117 0.141 0.000 1.077 30 I CA -1.103 60.284 61.300 0.145 0.000 1.051 30 I CB 1.862 40.004 38.000 0.235 0.000 1.234 30 I HN 0.603 nan 8.210 nan 0.000 0.425 31 V N 6.561 126.538 119.914 0.105 0.000 2.539 31 V HA 0.573 4.693 4.120 0.000 0.000 0.292 31 V C 0.132 176.307 176.094 0.135 0.000 1.045 31 V CA -0.290 62.056 62.300 0.077 0.000 0.945 31 V CB 1.733 33.549 31.823 -0.013 0.000 0.993 31 V HN 0.828 nan 8.190 nan 0.000 0.464 32 T N 5.427 120.053 114.554 0.120 0.000 3.135 32 T HA 0.400 4.750 4.350 0.000 0.000 0.357 32 T C -0.292 174.450 174.700 0.070 0.000 1.112 32 T CA -0.309 61.876 62.100 0.141 0.000 1.290 32 T CB 0.112 69.062 68.868 0.137 0.000 1.018 32 T HN 0.291 nan 8.240 nan 0.000 0.527 33 I N 2.612 123.164 120.570 -0.031 0.000 2.754 33 I HA 0.383 4.554 4.170 0.000 0.000 0.285 33 I C 1.019 177.088 176.117 -0.079 0.000 1.166 33 I CA 0.413 61.639 61.300 -0.122 0.000 1.417 33 I CB 0.819 38.688 38.000 -0.219 0.000 1.382 33 I HN 0.514 nan 8.210 nan 0.000 0.588 34 T N 3.985 118.483 114.554 -0.093 0.000 2.754 34 T HA 0.362 4.712 4.350 0.000 0.000 0.296 34 T C -0.940 173.737 174.700 -0.039 0.000 1.205 34 T CA -0.720 61.357 62.100 -0.038 0.000 1.009 34 T CB 1.641 70.532 68.868 0.039 0.000 1.368 34 T HN 0.713 nan 8.240 nan 0.000 0.509 35 D N 0.509 120.909 120.400 0.000 0.000 2.529 35 D HA 0.340 4.980 4.640 0.000 0.000 0.273 35 D C 1.055 177.361 176.300 0.010 0.000 1.197 35 D CA -0.685 53.323 54.000 0.013 0.000 1.070 35 D CB 0.772 41.594 40.800 0.036 0.000 1.134 35 D HN 0.600 nan 8.370 nan 0.000 0.590 36 R N -1.067 119.443 120.500 0.016 0.000 2.152 36 R HA -0.175 4.165 4.340 0.000 0.000 0.232 36 R C 2.074 178.387 176.300 0.022 0.000 1.117 36 R CA 1.372 57.481 56.100 0.014 0.000 0.981 36 R CB -0.229 30.080 30.300 0.016 0.000 0.870 36 R HN 0.452 nan 8.270 nan 0.000 0.451 37 Q N -0.360 119.456 119.800 0.026 0.000 2.096 37 Q HA -0.059 4.282 4.340 0.000 0.000 0.197 37 Q C 1.165 177.187 176.000 0.037 0.000 0.964 37 Q CA 2.048 57.867 55.803 0.028 0.000 0.838 37 Q CB 0.305 29.059 28.738 0.026 0.000 0.906 37 Q HN 0.397 nan 8.270 nan 0.000 0.444 38 G N -0.779 108.049 108.800 0.047 0.000 2.273 38 G HA2 -0.177 3.783 3.960 0.000 0.000 0.162 38 G HA3 -0.177 3.783 3.960 0.000 0.000 0.162 38 G C -0.614 174.320 174.900 0.057 0.000 1.006 38 G CA -0.186 44.959 45.100 0.074 0.000 0.704 38 G HN 0.318 nan 8.290 nan 0.000 0.487 39 N N 1.791 120.515 118.700 0.039 0.000 2.416 39 N HA 0.543 5.283 4.740 0.000 0.000 0.265 39 N C 0.489 176.018 175.510 0.032 0.000 1.195 39 N CA 0.815 53.883 53.050 0.031 0.000 0.943 39 N CB 1.358 39.866 38.487 0.035 0.000 1.115 39 N HN 0.684 nan 8.380 nan 0.000 0.481 40 A N 2.970 125.805 122.820 0.024 0.000 2.522 40 A HA 0.037 4.357 4.320 0.000 0.000 0.256 40 A C 1.071 178.661 177.584 0.010 0.000 1.086 40 A CA -0.156 51.893 52.037 0.020 0.000 0.763 40 A CB -0.006 19.001 19.000 0.012 0.000 1.024 40 A HN 0.657 nan 8.150 nan 0.000 0.502 41 L N 2.494 123.680 121.223 -0.063 0.000 2.162 41 L HA 0.203 4.543 4.340 0.000 0.000 0.205 41 L C 1.293 178.019 176.870 -0.240 0.000 1.086 41 L CA 1.906 56.636 54.840 -0.184 0.000 0.778 41 L CB -1.587 40.184 42.059 -0.479 0.000 0.928 41 L HN 0.849 nan 8.230 nan 0.000 0.446 42 G N -1.618 107.086 108.800 -0.161 0.000 2.673 42 G HA2 0.471 4.432 3.960 0.000 0.000 0.292 42 G HA3 0.471 4.432 3.960 0.000 0.000 0.292 42 G C -2.008 172.973 174.900 0.135 0.000 1.450 42 G CA -0.445 44.648 45.100 -0.012 0.000 0.837 42 G HN 0.062 nan 8.290 nan 0.000 0.505 43 W N -0.227 121.029 121.300 -0.073 0.000 3.040 43 W HA 0.902 5.562 4.660 0.000 0.000 0.344 43 W C -0.729 175.764 176.519 -0.044 0.000 1.201 43 W CA -1.401 55.910 57.345 -0.058 0.000 1.119 43 W CB 1.240 30.678 29.460 -0.036 0.000 1.478 43 W HN 1.521 nan 8.180 nan 0.000 0.586 44 A N 0.909 123.669 122.820 -0.101 0.000 2.608 44 A HA 0.836 5.156 4.320 0.000 0.000 0.292 44 A C -1.241 176.283 177.584 -0.099 0.000 1.066 44 A CA -0.512 51.331 52.037 -0.324 0.000 0.676 44 A CB 1.442 20.308 19.000 -0.223 0.000 1.277 44 A HN 0.699 nan 8.150 nan 0.000 0.413 45 T N -0.243 114.216 114.554 -0.158 0.000 2.802 45 T HA 0.583 4.933 4.350 0.000 0.000 0.311 45 T C 1.094 175.738 174.700 -0.092 0.000 1.405 45 T CA 0.055 62.135 62.100 -0.034 0.000 1.016 45 T CB 1.422 70.365 68.868 0.125 0.000 1.352 45 T HN 1.764 nan 8.240 nan 0.000 0.498 46 A N 0.708 123.460 122.820 -0.112 0.000 1.978 46 A HA 0.119 4.439 4.320 0.000 0.000 0.220 46 A C 2.268 179.853 177.584 0.001 0.000 1.170 46 A CA 2.295 54.205 52.037 -0.212 0.000 0.636 46 A CB -1.302 17.503 19.000 -0.326 0.000 0.810 46 A HN 1.004 nan 8.150 nan 0.000 0.448 47 G N -0.777 108.051 108.800 0.047 0.000 2.422 47 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 47 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 47 G C 1.406 176.341 174.900 0.059 0.000 1.140 47 G CA 1.092 46.252 45.100 0.099 0.000 0.775 47 G HN 0.703 nan 8.290 nan 0.000 0.545 48 G N 0.178 108.961 108.800 -0.027 0.000 2.572 48 G HA2 0.032 3.992 3.960 0.000 0.000 0.216 48 G HA3 0.032 3.992 3.960 0.000 0.000 0.216 48 G C 1.794 176.657 174.900 -0.061 0.000 1.133 48 G CA 1.058 46.086 45.100 -0.120 0.000 0.791 48 G HN 0.395 nan 8.290 nan 0.000 0.538 49 S N -0.474 115.235 115.700 0.015 0.000 2.527 49 S HA 0.324 4.794 4.470 0.000 0.000 0.222 49 S C 1.879 176.592 174.600 0.189 0.000 0.985 49 S CA 0.933 59.190 58.200 0.095 0.000 0.921 49 S CB 0.219 63.491 63.200 0.120 0.000 0.772 49 S HN 0.985 nan 8.310 nan 0.000 0.529 50 G N 0.708 109.617 108.800 0.182 0.000 2.316 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.203 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.203 50 G C 0.007 174.978 174.900 0.119 0.000 0.999 50 G CA -0.756 44.408 45.100 0.108 0.000 0.649 50 G HN 0.352 nan 8.290 nan 0.000 0.489 51 F N 2.859 122.815 119.950 0.010 0.000 2.607 51 F HA 0.411 4.938 4.527 -0.000 0.000 0.374 51 F C 2.052 177.867 175.800 0.025 0.000 1.104 51 F CA -0.080 57.935 58.000 0.024 0.000 1.296 51 F CB 0.479 39.497 39.000 0.030 0.000 1.085 51 F HN -0.023 nan 8.300 nan 0.000 0.584 52 R N 2.238 122.831 120.500 0.155 0.000 2.190 52 R HA 0.011 4.351 4.340 0.000 0.000 0.209 52 R C 1.746 178.121 176.300 0.125 0.000 1.100 52 R CA 1.538 57.701 56.100 0.106 0.000 0.887 52 R CB -1.129 29.210 30.300 0.064 0.000 0.767 52 R HN 0.870 nan 8.270 nan 0.000 0.466 53 G N -2.005 106.867 108.800 0.119 0.000 2.524 53 G HA2 -0.075 3.885 3.960 0.000 0.000 0.165 53 G HA3 -0.075 3.885 3.960 0.000 0.000 0.165 53 G C 1.008 175.968 174.900 0.100 0.000 1.427 53 G CA 0.463 45.625 45.100 0.104 0.000 0.794 53 G HN 0.389 nan 8.290 nan 0.000 1.024 54 S N 0.106 115.869 115.700 0.104 0.000 2.456 54 S HA 0.130 4.600 4.470 0.000 0.000 0.224 54 S C 2.213 176.886 174.600 0.122 0.000 1.035 54 S CA 0.618 58.875 58.200 0.095 0.000 0.940 54 S CB 0.001 63.246 63.200 0.075 0.000 0.799 54 S HN 0.293 nan 8.310 nan 0.000 0.508 55 R N 1.298 121.909 120.500 0.185 0.000 2.240 55 R HA 0.120 4.460 4.340 0.000 0.000 0.203 55 R C 2.211 178.689 176.300 0.296 0.000 1.011 55 R CA 0.901 57.174 56.100 0.288 0.000 1.007 55 R CB -0.078 30.457 30.300 0.391 0.000 0.911 55 R HN 0.535 nan 8.270 nan 0.000 0.468 56 K N 0.718 121.238 120.400 0.200 0.000 2.147 56 K HA -0.086 4.234 4.320 0.000 0.000 0.205 56 K C 1.801 178.354 176.600 -0.077 0.000 1.049 56 K CA 1.857 58.141 56.287 -0.005 0.000 0.936 56 K CB -0.189 32.345 32.500 0.056 0.000 0.722 56 K HN 0.070 nan 8.250 nan 0.000 0.446 57 S N 0.440 116.140 115.700 -0.001 0.000 2.447 57 S HA -0.098 4.372 4.470 0.000 0.000 0.233 57 S C 1.138 175.712 174.600 -0.043 0.000 1.006 57 S CA 0.720 58.908 58.200 -0.020 0.000 0.957 57 S CB -0.672 62.541 63.200 0.021 0.000 0.773 57 S HN 0.400 nan 8.310 nan 0.000 0.507 58 T N 3.811 118.357 114.554 -0.014 0.000 2.937 58 T HA 0.132 4.482 4.350 0.000 0.000 0.316 58 T C -1.233 173.449 174.700 -0.030 0.000 1.079 58 T CA -1.121 60.985 62.100 0.010 0.000 1.131 58 T CB 0.819 69.746 68.868 0.099 0.000 1.000 58 T HN 0.150 nan 8.240 nan 0.000 0.549 59 P HA -0.066 nan 4.420 nan 0.000 0.222 59 P C 1.346 178.656 177.300 0.017 0.000 1.147 59 P CA 0.798 63.887 63.100 -0.017 0.000 0.790 59 P CB -0.049 31.649 31.700 -0.002 0.000 0.780 60 F N 1.997 121.896 119.950 -0.084 0.000 2.146 60 F HA 0.047 4.574 4.527 0.000 0.000 0.298 60 F C 2.370 178.070 175.800 -0.167 0.000 1.096 60 F CA 1.307 59.266 58.000 -0.068 0.000 1.275 60 F CB -0.923 38.084 39.000 0.012 0.000 1.008 60 F HN -0.091 nan 8.300 nan 0.000 0.480 61 A N -0.173 122.451 122.820 -0.326 0.000 2.172 61 A HA 0.094 4.414 4.320 0.000 0.000 0.216 61 A C 2.238 179.531 177.584 -0.484 0.000 1.154 61 A CA 1.336 52.907 52.037 -0.776 0.000 0.701 61 A CB -1.265 17.058 19.000 -1.129 0.000 0.789 61 A HN 0.448 nan 8.150 nan 0.000 0.465 62 A N -0.783 121.853 122.820 -0.306 0.000 1.984 62 A HA -0.028 4.292 4.320 0.000 0.000 0.214 62 A C 2.051 179.508 177.584 -0.212 0.000 1.173 62 A CA 1.094 53.002 52.037 -0.215 0.000 0.673 62 A CB -0.307 18.605 19.000 -0.148 0.000 0.830 62 A HN 0.592 nan 8.150 nan 0.000 0.453 63 Q N 0.066 119.717 119.800 -0.248 0.000 2.079 63 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 63 Q C 2.188 178.030 176.000 -0.264 0.000 0.974 63 Q CA 1.992 57.658 55.803 -0.229 0.000 0.840 63 Q CB -0.555 28.044 28.738 -0.231 0.000 0.898 63 Q HN 0.696 nan 8.270 nan 0.000 0.430 64 V N -1.717 117.967 119.914 -0.384 0.000 2.427 64 V HA -0.106 4.015 4.120 0.000 0.000 0.248 64 V C 2.145 178.114 176.094 -0.208 0.000 1.051 64 V CA 1.655 63.774 62.300 -0.302 0.000 1.048 64 V CB -1.107 30.516 31.823 -0.335 0.000 0.666 64 V HN 0.264 nan 8.190 nan 0.000 0.456 65 A N 0.511 123.198 122.820 -0.222 0.000 1.968 65 A HA 0.250 4.570 4.320 0.000 0.000 0.217 65 A C 2.432 179.932 177.584 -0.140 0.000 1.169 65 A CA 1.883 53.817 52.037 -0.171 0.000 0.638 65 A CB -0.821 18.080 19.000 -0.164 0.000 0.812 65 A HN 0.879 nan 8.150 nan 0.000 0.446 66 A N 0.030 122.766 122.820 -0.140 0.000 1.872 66 A HA -0.101 4.219 4.320 0.000 0.000 0.214 66 A C 1.921 179.434 177.584 -0.118 0.000 1.187 66 A CA 1.449 53.413 52.037 -0.123 0.000 0.614 66 A CB -0.467 18.466 19.000 -0.113 0.000 0.826 66 A HN 0.589 nan 8.150 nan 0.000 0.442 67 E N -0.545 119.593 120.200 -0.103 0.000 2.051 67 E HA -0.170 4.180 4.350 0.000 0.000 0.192 67 E C 2.330 178.901 176.600 -0.049 0.000 0.991 67 E CA 0.885 57.248 56.400 -0.061 0.000 0.799 67 E CB -0.176 29.491 29.700 -0.056 0.000 0.748 67 E HN 0.277 nan 8.360 nan 0.000 0.449 68 R N 0.626 121.081 120.500 -0.075 0.000 2.073 68 R HA -0.110 4.230 4.340 0.000 0.000 0.234 68 R C 2.491 178.745 176.300 -0.076 0.000 1.134 68 R CA 0.858 56.918 56.100 -0.067 0.000 0.952 68 R CB -1.450 28.794 30.300 -0.093 0.000 0.850 68 R HN 0.312 nan 8.270 nan 0.000 0.433 69 C N 0.694 119.927 119.300 -0.112 0.000 2.411 69 C HA 0.006 4.466 4.460 0.000 0.000 0.279 69 C C 2.713 177.617 174.990 -0.143 0.000 1.288 69 C CA 0.772 59.714 59.018 -0.127 0.000 1.764 69 C CB -1.025 26.642 27.740 -0.121 0.000 1.974 69 C HN 0.532 nan 8.230 nan 0.000 0.498 70 A N -0.083 122.648 122.820 -0.149 0.000 1.843 70 A HA -0.093 4.227 4.320 0.000 0.000 0.213 70 A C 1.904 179.610 177.584 0.203 0.000 1.202 70 A CA 1.901 53.812 52.037 -0.209 0.000 0.607 70 A CB -1.128 17.757 19.000 -0.192 0.000 0.847 70 A HN 0.611 nan 8.150 nan 0.000 0.445 71 D N 0.064 120.570 120.400 0.176 0.000 2.133 71 D HA -0.134 4.506 4.640 0.000 0.000 0.195 71 D C 1.939 178.339 176.300 0.166 0.000 0.997 71 D CA 1.884 55.992 54.000 0.180 0.000 0.840 71 D CB -0.177 40.674 40.800 0.086 0.000 0.947 71 D HN 0.348 nan 8.370 nan 0.000 0.452 72 A N -0.384 122.498 122.820 0.103 0.000 1.978 72 A HA -0.118 4.202 4.320 0.000 0.000 0.220 72 A C 2.416 180.123 177.584 0.206 0.000 1.170 72 A CA 1.596 53.705 52.037 0.120 0.000 0.636 72 A CB -0.549 18.470 19.000 0.032 0.000 0.810 72 A HN 0.254 nan 8.150 nan 0.000 0.448 73 V N -0.255 119.756 119.914 0.162 0.000 2.788 73 V HA -0.166 3.954 4.120 0.000 0.000 0.251 73 V C 2.225 178.581 176.094 0.438 0.000 1.068 73 V CA 1.816 64.234 62.300 0.196 0.000 1.090 73 V CB -0.552 31.332 31.823 0.101 0.000 0.710 73 V HN 0.527 nan 8.190 nan 0.000 0.467 74 K N 0.436 121.089 120.400 0.422 0.000 2.113 74 K HA -0.275 4.045 4.320 0.000 0.000 0.208 74 K C 2.165 178.840 176.600 0.125 0.000 1.047 74 K CA 1.938 58.294 56.287 0.117 0.000 0.928 74 K CB -0.176 32.345 32.500 0.035 0.000 0.716 74 K HN 0.582 nan 8.250 nan 0.000 0.446 75 E N 0.336 120.655 120.200 0.200 0.000 2.118 75 E HA -0.215 4.135 4.350 0.000 0.000 0.195 75 E C 1.451 178.135 176.600 0.140 0.000 0.992 75 E CA 1.192 57.678 56.400 0.144 0.000 0.804 75 E CB -0.060 29.729 29.700 0.148 0.000 0.741 75 E HN 0.344 nan 8.360 nan 0.000 0.458 76 Y N -0.459 119.876 120.300 0.057 0.000 2.497 76 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 76 Y C 1.833 177.756 175.900 0.038 0.000 1.137 76 Y CA 1.190 59.323 58.100 0.054 0.000 1.285 76 Y CB 0.095 38.603 38.460 0.080 0.000 0.991 76 Y HN 0.324 nan 8.280 nan 0.000 0.556 77 G N -0.173 108.723 108.800 0.161 0.000 2.159 77 G HA2 -0.265 3.695 3.960 0.000 0.000 0.227 77 G HA3 -0.265 3.695 3.960 0.000 0.000 0.227 77 G C 0.210 175.135 174.900 0.043 0.000 0.986 77 G CA -0.046 45.090 45.100 0.061 0.000 0.651 77 G HN 0.254 nan 8.290 nan 0.000 0.523 78 I N 0.355 120.990 120.570 0.108 0.000 2.634 78 I HA 0.237 4.407 4.170 0.000 0.000 0.284 78 I C 1.413 177.463 176.117 -0.112 0.000 1.124 78 I CA 0.344 61.718 61.300 0.125 0.000 1.417 78 I CB 1.158 39.371 38.000 0.355 0.000 1.396 78 I HN 0.100 nan 8.210 nan 0.000 0.571 79 K N 3.001 123.365 120.400 -0.060 0.000 2.403 79 K HA 0.145 4.465 4.320 0.000 0.000 0.199 79 K C 0.517 177.129 176.600 0.020 0.000 1.199 79 K CA -0.008 56.176 56.287 -0.172 0.000 0.924 79 K CB 0.333 32.774 32.500 -0.099 0.000 1.137 79 K HN 0.515 nan 8.250 nan 0.000 0.510 80 N N 0.894 119.667 118.700 0.122 0.000 2.335 80 N HA 0.465 5.205 4.740 0.000 0.000 0.304 80 N C -1.396 174.213 175.510 0.164 0.000 1.135 80 N CA -0.310 52.827 53.050 0.145 0.000 0.817 80 N CB 1.533 40.060 38.487 0.067 0.000 1.294 80 N HN -0.051 nan 8.380 nan 0.000 0.497 81 L N 0.706 121.994 121.223 0.108 0.000 2.469 81 L HA 0.430 4.770 4.340 0.000 0.000 0.256 81 L C -0.712 176.145 176.870 -0.021 0.000 1.006 81 L CA -0.753 54.099 54.840 0.020 0.000 0.832 81 L CB 2.456 44.482 42.059 -0.055 0.000 1.421 81 L HN 0.438 nan 8.230 nan 0.000 0.410 82 E N 1.188 121.350 120.200 -0.062 0.000 2.114 82 E HA 0.375 4.725 4.350 0.000 0.000 0.266 82 E C -1.151 175.386 176.600 -0.103 0.000 0.896 82 E CA -0.597 55.764 56.400 -0.064 0.000 0.750 82 E CB 2.431 32.099 29.700 -0.054 0.000 1.121 82 E HN 0.170 nan 8.360 nan 0.000 0.413 83 V N 4.513 124.380 119.914 -0.077 0.000 2.614 83 V HA 0.177 4.297 4.120 0.000 0.000 0.291 83 V C 0.281 176.347 176.094 -0.047 0.000 1.049 83 V CA 0.279 62.532 62.300 -0.078 0.000 1.038 83 V CB 0.526 32.316 31.823 -0.055 0.000 0.980 83 V HN 0.703 nan 8.190 nan 0.000 0.481 84 M N 5.017 124.600 119.600 -0.029 0.000 2.007 84 M HA 0.368 4.849 4.480 0.000 0.000 0.285 84 M C -0.920 175.424 176.300 0.074 0.000 0.893 84 M CA -0.416 54.909 55.300 0.043 0.000 0.925 84 M CB 1.689 34.358 32.600 0.115 0.000 1.568 84 M HN 0.359 nan 8.290 nan 0.000 0.414 85 V N 3.422 123.361 119.914 0.041 0.000 2.715 85 V HA 0.306 4.426 4.120 0.000 0.000 0.299 85 V C 0.223 176.347 176.094 0.050 0.000 1.054 85 V CA -0.046 62.274 62.300 0.035 0.000 1.077 85 V CB 0.911 32.739 31.823 0.007 0.000 0.972 85 V HN 0.708 nan 8.190 nan 0.000 0.484 86 K N 2.475 122.905 120.400 0.051 0.000 2.513 86 K HA 0.608 4.928 4.320 0.000 0.000 0.251 86 K C 0.035 176.646 176.600 0.019 0.000 0.939 86 K CA -0.253 56.072 56.287 0.064 0.000 0.793 86 K CB 2.098 34.676 32.500 0.130 0.000 1.241 86 K HN 1.121 nan 8.250 nan 0.000 0.431 87 G N 3.873 112.688 108.800 0.025 0.000 2.978 87 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 87 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 87 G C -2.599 172.294 174.900 -0.012 0.000 1.288 87 G CA -0.926 44.181 45.100 0.012 0.000 1.026 87 G HN 0.363 nan 8.290 nan 0.000 0.587 88 P HA 0.635 nan 4.420 nan 0.000 0.277 88 P C 0.595 177.767 177.300 -0.214 0.000 1.271 88 P CA 0.841 63.935 63.100 -0.010 0.000 0.795 88 P CB 1.500 33.275 31.700 0.125 0.000 1.101 89 G N -0.962 107.504 108.800 -0.556 0.000 2.316 89 G HA2 0.124 4.084 3.960 0.000 0.000 0.468 89 G HA3 0.124 4.084 3.960 0.000 0.000 0.468 89 G C -3.438 171.144 174.900 -0.530 0.000 1.523 89 G CA -0.956 43.546 45.100 -0.996 0.000 0.972 89 G HN 0.286 nan 8.290 nan 0.000 0.667 90 P HA 0.369 nan 4.420 nan 0.000 0.265 90 P C 1.199 178.390 177.300 -0.181 0.000 1.187 90 P CA 2.158 65.110 63.100 -0.248 0.000 0.766 90 P CB 0.858 32.447 31.700 -0.185 0.000 0.820 91 G N 2.095 110.818 108.800 -0.128 0.000 2.176 91 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 91 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 91 G C 1.269 176.106 174.900 -0.105 0.000 0.979 91 G CA 0.428 45.464 45.100 -0.106 0.000 0.641 91 G HN 0.596 nan 8.290 nan 0.000 0.530 92 R N 0.378 120.807 120.500 -0.119 0.000 2.070 92 R HA -0.033 4.307 4.340 0.000 0.000 0.232 92 R C 2.284 178.541 176.300 -0.071 0.000 1.138 92 R CA 1.797 57.838 56.100 -0.099 0.000 0.936 92 R CB -0.264 29.970 30.300 -0.110 0.000 0.839 92 R HN 0.370 nan 8.270 nan 0.000 0.429 93 E N 0.239 120.400 120.200 -0.065 0.000 2.204 93 E HA -0.083 4.267 4.350 0.000 0.000 0.194 93 E C 2.031 178.606 176.600 -0.042 0.000 0.989 93 E CA 1.018 57.390 56.400 -0.046 0.000 0.824 93 E CB 0.005 29.682 29.700 -0.039 0.000 0.756 93 E HN 0.310 nan 8.360 nan 0.000 0.477 94 S N 0.493 116.164 115.700 -0.048 0.000 2.368 94 S HA -0.100 4.371 4.470 0.000 0.000 0.224 94 S C 2.092 176.659 174.600 -0.054 0.000 1.029 94 S CA 1.465 59.641 58.200 -0.041 0.000 0.988 94 S CB -0.304 62.872 63.200 -0.040 0.000 0.838 94 S HN 0.282 nan 8.310 nan 0.000 0.462 95 T N 2.741 117.254 114.554 -0.068 0.000 2.788 95 T HA 0.044 4.394 4.350 0.000 0.000 0.268 95 T C 1.706 176.369 174.700 -0.062 0.000 1.044 95 T CA 0.921 62.976 62.100 -0.075 0.000 1.139 95 T CB -0.395 68.428 68.868 -0.075 0.000 0.867 95 T HN 0.300 nan 8.240 nan 0.000 0.454 96 I N 1.764 122.304 120.570 -0.050 0.000 2.090 96 I HA -0.253 3.917 4.170 0.000 0.000 0.236 96 I C 2.833 178.930 176.117 -0.033 0.000 1.064 96 I CA 1.707 62.983 61.300 -0.041 0.000 1.324 96 I CB -0.493 37.487 38.000 -0.032 0.000 1.044 96 I HN 0.277 nan 8.210 nan 0.000 0.399 97 R N 2.010 122.494 120.500 -0.026 0.000 2.139 97 R HA -0.145 4.195 4.340 0.000 0.000 0.243 97 R C 2.215 178.505 176.300 -0.016 0.000 1.145 97 R CA 1.524 57.615 56.100 -0.015 0.000 0.976 97 R CB -0.875 29.419 30.300 -0.010 0.000 0.866 97 R HN 0.335 nan 8.270 nan 0.000 0.449 98 A N 1.678 124.479 122.820 -0.031 0.000 1.972 98 A HA -0.028 4.292 4.320 0.000 0.000 0.219 98 A C 2.244 179.809 177.584 -0.031 0.000 1.169 98 A CA 1.151 53.165 52.037 -0.037 0.000 0.635 98 A CB -0.341 18.619 19.000 -0.067 0.000 0.810 98 A HN 0.329 nan 8.150 nan 0.000 0.446 99 L N -1.066 120.133 121.223 -0.041 0.000 2.162 99 L HA -0.093 4.247 4.340 0.000 0.000 0.205 99 L C 2.116 178.989 176.870 0.004 0.000 1.086 99 L CA 1.000 55.813 54.840 -0.045 0.000 0.778 99 L CB -0.619 41.390 42.059 -0.082 0.000 0.928 99 L HN 0.300 nan 8.230 nan 0.000 0.446 100 N N 0.548 119.249 118.700 0.002 0.000 2.192 100 N HA -0.149 4.591 4.740 0.000 0.000 0.188 100 N C 1.241 176.772 175.510 0.035 0.000 1.013 100 N CA 1.379 54.440 53.050 0.018 0.000 0.863 100 N CB -0.174 38.318 38.487 0.008 0.000 0.990 100 N HN 0.384 nan 8.380 nan 0.000 0.430 101 A N 0.446 123.285 122.820 0.032 0.000 3.975 101 A HA 0.657 4.977 4.320 0.000 0.000 0.169 101 A C 1.132 178.759 177.584 0.071 0.000 1.707 101 A CA 0.463 52.523 52.037 0.039 0.000 1.474 101 A CB -1.065 17.951 19.000 0.026 0.000 1.327 101 A HN 0.448 nan 8.150 nan 0.000 0.500 102 A N -2.668 120.193 122.820 0.069 0.000 5.798 102 A HA -0.005 4.315 4.320 0.000 0.000 0.300 102 A C 1.520 179.169 177.584 0.108 0.000 1.909 102 A CA 1.798 53.903 52.037 0.112 0.000 0.724 102 A CB -1.731 17.382 19.000 0.188 0.000 1.265 102 A HN 2.310 nan 8.150 nan 0.000 0.385 103 G N -2.537 106.351 108.800 0.146 0.000 3.277 103 G HA2 0.507 4.467 3.960 0.000 0.000 0.243 103 G HA3 0.507 4.467 3.960 0.000 0.000 0.243 103 G C 0.064 174.853 174.900 -0.185 0.000 1.107 103 G CA 0.407 45.477 45.100 -0.050 0.000 0.771 103 G HN 0.480 nan 8.290 nan 0.000 0.544 104 F N 0.245 120.188 119.950 -0.011 0.000 2.457 104 F HA 0.627 5.154 4.527 0.000 0.000 0.330 104 F C 0.677 176.470 175.800 -0.012 0.000 1.069 104 F CA -1.092 56.901 58.000 -0.012 0.000 1.009 104 F CB 1.351 40.340 39.000 -0.019 0.000 1.276 104 F HN -0.271 nan 8.300 nan 0.000 0.492 105 R N 1.957 122.566 120.500 0.182 0.000 2.320 105 R HA 0.341 4.682 4.340 0.000 0.000 0.319 105 R C -0.899 175.452 176.300 0.084 0.000 0.969 105 R CA -0.696 55.460 56.100 0.094 0.000 0.857 105 R CB 1.394 31.724 30.300 0.050 0.000 1.160 105 R HN 0.485 nan 8.270 nan 0.000 0.491 106 I N 3.774 124.380 120.570 0.060 0.000 2.576 106 I HA -0.074 4.096 4.170 0.000 0.000 0.288 106 I C 0.969 177.098 176.117 0.020 0.000 1.126 106 I CA 1.241 62.559 61.300 0.029 0.000 1.362 106 I CB 1.030 39.036 38.000 0.011 0.000 1.419 106 I HN 0.651 nan 8.210 nan 0.000 0.533 107 T N 6.223 120.787 114.554 0.017 0.000 2.978 107 T HA 0.024 4.374 4.350 0.000 0.000 0.262 107 T C 0.727 175.429 174.700 0.004 0.000 1.063 107 T CA 0.574 62.681 62.100 0.012 0.000 1.140 107 T CB -0.084 68.792 68.868 0.013 0.000 0.886 107 T HN 0.736 nan 8.240 nan 0.000 0.470 108 N N -0.032 118.667 118.700 -0.002 0.000 2.555 108 N HA 0.270 5.010 4.740 0.000 0.000 0.265 108 N C -1.962 173.542 175.510 -0.010 0.000 1.135 108 N CA -0.453 52.595 53.050 -0.004 0.000 0.925 108 N CB 1.375 39.860 38.487 -0.003 0.000 1.662 108 N HN 0.195 nan 8.380 nan 0.000 0.489 109 I N 1.142 121.708 120.570 -0.007 0.000 2.530 109 I HA 0.398 4.568 4.170 0.000 0.000 0.297 109 I C 0.121 176.236 176.117 -0.002 0.000 1.011 109 I CA -0.585 60.710 61.300 -0.009 0.000 1.107 109 I CB 2.188 40.182 38.000 -0.009 0.000 1.285 109 I HN 0.432 nan 8.210 nan 0.000 0.436 110 T N 3.247 117.801 114.554 0.001 0.000 2.952 110 T HA 0.161 4.511 4.350 0.000 0.000 0.305 110 T C -1.241 173.469 174.700 0.017 0.000 1.064 110 T CA -0.634 61.471 62.100 0.010 0.000 1.008 110 T CB 1.435 70.312 68.868 0.014 0.000 1.078 110 T HN 0.621 nan 8.240 nan 0.000 0.459 111 D N 4.497 124.907 120.400 0.017 0.000 2.494 111 D HA 0.124 4.764 4.640 0.000 0.000 0.217 111 D C 0.637 176.955 176.300 0.029 0.000 1.153 111 D CA -0.158 53.854 54.000 0.020 0.000 0.954 111 D CB 0.895 41.702 40.800 0.013 0.000 1.034 111 D HN 0.360 nan 8.370 nan 0.000 0.518 112 V N 3.978 123.916 119.914 0.040 0.000 3.416 112 V HA 0.041 4.161 4.120 0.000 0.000 0.334 112 V C 0.231 176.353 176.094 0.048 0.000 1.271 112 V CA 0.132 62.460 62.300 0.047 0.000 1.274 112 V CB -0.592 31.267 31.823 0.060 0.000 1.153 112 V HN 0.388 nan 8.190 nan 0.000 0.433 113 T N 3.650 118.229 114.554 0.041 0.000 2.793 113 T HA 0.087 4.437 4.350 0.000 0.000 0.289 113 T C -1.161 173.563 174.700 0.041 0.000 0.956 113 T CA -0.336 61.789 62.100 0.042 0.000 1.177 113 T CB 1.030 69.917 68.868 0.032 0.000 0.897 113 T HN 0.439 nan 8.240 nan 0.000 0.533 114 P HA -0.110 nan 4.420 nan 0.000 0.214 114 P C 0.496 177.822 177.300 0.043 0.000 1.172 114 P CA 0.764 63.897 63.100 0.055 0.000 0.925 114 P CB -0.125 31.607 31.700 0.054 0.000 0.793 115 I N -2.328 118.256 120.570 0.023 0.000 7.369 115 I HA -0.193 3.978 4.170 0.000 0.000 0.126 115 I C -1.843 174.242 176.117 -0.053 0.000 1.710 115 I CA -0.804 60.486 61.300 -0.017 0.000 2.273 115 I CB -1.668 36.310 38.000 -0.037 0.000 3.400 115 I HN 0.127 nan 8.210 nan 0.000 0.235 116 P HA -0.071 nan 4.420 nan 0.000 0.272 116 P C 0.470 177.749 177.300 -0.035 0.000 1.225 116 P CA 0.610 63.754 63.100 0.074 0.000 0.800 116 P CB 0.485 32.221 31.700 0.060 0.000 0.894 117 H N -1.221 117.849 119.070 0.001 0.000 2.334 117 H HA 0.296 4.852 4.556 0.000 0.000 0.307 117 H C 0.478 175.806 175.328 -0.001 0.000 1.092 117 H CA 0.472 56.520 56.048 0.000 0.000 1.567 117 H CB 0.223 29.985 29.762 0.000 0.000 1.505 117 H HN 0.276 nan 8.280 nan 0.000 0.637 118 N N -0.255 118.529 118.700 0.141 0.000 3.049 118 N HA 0.240 4.980 4.740 0.000 0.000 0.241 118 N C -0.816 174.720 175.510 0.043 0.000 1.323 118 N CA 0.740 53.830 53.050 0.067 0.000 0.824 118 N CB 1.036 39.557 38.487 0.057 0.000 1.557 118 N HN 0.679 nan 8.380 nan 0.000 0.612 119 G N 1.227 110.045 108.800 0.031 0.000 4.207 119 G HA2 0.069 4.029 3.960 0.000 0.000 0.222 119 G HA3 0.069 4.029 3.960 0.000 0.000 0.222 119 G C -0.645 174.263 174.900 0.014 0.000 0.850 119 G CA -0.182 44.930 45.100 0.019 0.000 1.149 119 G HN 0.490 nan 8.290 nan 0.000 0.751 120 C N 0.989 120.298 119.300 0.015 0.000 2.364 120 C HA 0.643 5.103 4.460 0.000 0.000 0.324 120 C C 0.631 175.624 174.990 0.005 0.000 1.234 120 C CA -1.050 57.974 59.018 0.010 0.000 1.417 120 C CB 1.071 28.820 27.740 0.014 0.000 2.101 120 C HN 0.523 nan 8.230 nan 0.000 0.466 121 R N 4.612 125.112 120.500 0.001 0.000 2.343 121 R HA 0.226 4.566 4.340 0.000 0.000 0.326 121 R C -1.800 174.497 176.300 -0.005 0.000 1.055 121 R CA -0.544 55.555 56.100 -0.002 0.000 0.961 121 R CB 0.515 30.813 30.300 -0.003 0.000 0.978 121 R HN 0.577 nan 8.270 nan 0.000 0.443 122 P HA 0.137 nan 4.420 nan 0.000 0.269 122 P C -2.608 174.684 177.300 -0.014 0.000 1.215 122 P CA -1.041 62.052 63.100 -0.012 0.000 0.780 122 P CB 0.270 31.960 31.700 -0.017 0.000 0.898 123 P HA 0.082 nan 4.420 nan 0.000 0.274 123 P C 1.152 178.441 177.300 -0.019 0.000 1.264 123 P CA -0.078 63.012 63.100 -0.016 0.000 0.795 123 P CB 0.404 32.093 31.700 -0.018 0.000 1.064 124 K N 0.201 120.591 120.400 -0.016 0.000 2.063 124 K HA -0.169 4.151 4.320 0.000 0.000 0.208 124 K C 1.767 178.353 176.600 -0.023 0.000 1.048 124 K CA 1.466 57.744 56.287 -0.017 0.000 0.928 124 K CB -0.237 32.255 32.500 -0.013 0.000 0.713 124 K HN 0.289 nan 8.250 nan 0.000 0.442 125 K N 0.809 121.191 120.400 -0.029 0.000 2.147 125 K HA -0.119 4.201 4.320 0.000 0.000 0.205 125 K C 2.035 178.606 176.600 -0.048 0.000 1.049 125 K CA 1.324 57.587 56.287 -0.040 0.000 0.936 125 K CB -0.136 32.334 32.500 -0.051 0.000 0.722 125 K HN 0.220 nan 8.250 nan 0.000 0.446 126 R N 0.259 120.731 120.500 -0.046 0.000 2.161 126 R HA 0.072 4.412 4.340 0.000 0.000 0.213 126 R C 1.179 177.459 176.300 -0.034 0.000 1.055 126 R CA 0.220 56.291 56.100 -0.047 0.000 0.996 126 R CB 0.198 30.471 30.300 -0.046 0.000 0.901 126 R HN 0.080 nan 8.270 nan 0.000 0.456 127 R N 0.000 120.484 120.500 -0.027 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 127 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535