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 1nqn_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYTTAVXXXX NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDKK ATRVGINIFT RL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.329 176.300 0.048 0.000 0.893 2 R CA 0.000 56.124 56.100 0.039 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 K N 1.188 121.615 120.400 0.045 0.000 2.259 3 K HA 0.421 4.741 4.320 -0.001 0.000 0.249 3 K C -0.779 175.858 176.600 0.062 0.000 0.942 3 K CA -0.671 55.646 56.287 0.049 0.000 0.816 3 K CB 2.360 34.881 32.500 0.036 0.000 1.155 3 K HN 0.486 nan 8.250 nan 0.000 0.428 4 c N 1.461 120.105 118.600 0.073 0.000 2.388 4 c HA 0.456 5.026 4.570 -0.001 0.000 0.362 4 c C 0.289 174.419 174.090 0.066 0.000 1.266 4 c CA -0.005 56.384 56.329 0.100 0.000 2.028 4 c CB 0.208 42.786 42.510 0.114 0.000 2.440 4 c HN 0.758 nan 8.230 nan 0.000 0.547 5 S N 4.261 120.014 115.700 0.089 0.000 2.502 5 S HA 0.514 4.984 4.470 -0.001 0.000 0.304 5 S C 0.515 175.159 174.600 0.074 0.000 1.097 5 S CA -0.683 57.542 58.200 0.041 0.000 1.045 5 S CB 1.105 64.319 63.200 0.023 0.000 1.019 5 S HN 0.743 nan 8.310 nan 0.000 0.481 6 L N 3.876 125.035 121.223 -0.107 0.000 2.201 6 L HA 0.131 4.470 4.340 -0.001 0.000 0.212 6 L C 1.410 178.245 176.870 -0.059 0.000 1.105 6 L CA 1.439 56.120 54.840 -0.266 0.000 0.775 6 L CB -1.201 40.444 42.059 -0.691 0.000 0.913 6 L HN 0.658 nan 8.230 nan 0.000 0.440 7 T N 0.420 114.922 114.554 -0.087 0.000 2.902 7 T HA 0.456 4.805 4.350 -0.001 0.000 0.301 7 T C 0.536 175.209 174.700 -0.046 0.000 1.012 7 T CA 0.706 62.758 62.100 -0.080 0.000 1.151 7 T CB 0.343 69.163 68.868 -0.080 0.000 0.946 7 T HN 0.604 nan 8.240 nan 0.000 0.542 8 G N 2.627 111.374 108.800 -0.088 0.000 2.325 8 G HA2 0.133 4.092 3.960 -0.001 0.000 0.285 8 G HA3 0.133 4.092 3.960 -0.001 0.000 0.285 8 G C -1.765 172.966 174.900 -0.281 0.000 1.303 8 G CA -1.068 43.892 45.100 -0.233 0.000 0.970 8 G HN 0.628 nan 8.290 nan 0.000 0.490 9 K N -0.506 119.621 120.400 -0.455 0.000 2.221 9 K HA 0.607 4.926 4.320 -0.001 0.000 0.258 9 K C -1.369 174.894 176.600 -0.562 0.000 0.944 9 K CA -0.395 55.688 56.287 -0.339 0.000 0.823 9 K CB 1.970 34.341 32.500 -0.216 0.000 1.113 9 K HN 0.458 nan 8.250 nan 0.000 0.431 10 W N 0.242 121.453 121.300 -0.150 0.000 2.950 10 W HA 0.431 5.090 4.660 -0.002 0.000 0.340 10 W C 0.050 176.584 176.519 0.026 0.000 1.139 10 W CA -0.602 56.701 57.345 -0.070 0.000 1.188 10 W CB 2.144 31.497 29.460 -0.178 0.000 1.426 10 W HN 0.355 nan 8.180 nan 0.000 0.531 11 T N 1.711 116.512 114.554 0.412 0.000 2.883 11 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 11 T C -0.665 174.270 174.700 0.391 0.000 1.117 11 T CA -0.594 61.706 62.100 0.333 0.000 1.006 11 T CB 0.888 69.848 68.868 0.153 0.000 1.191 11 T HN 0.522 nan 8.240 nan 0.000 0.508 12 N N 0.892 119.729 118.700 0.229 0.000 3.002 12 N HA 0.327 5.067 4.740 -0.001 0.000 0.331 12 N C 0.775 176.317 175.510 0.054 0.000 1.384 12 N CA -0.407 52.663 53.050 0.033 0.000 0.780 12 N CB 0.024 38.387 38.487 -0.207 0.000 1.492 12 N HN 0.644 nan 8.380 nan 0.000 0.608 13 D N -0.540 119.874 120.400 0.024 0.000 2.149 13 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 13 D C 1.360 177.691 176.300 0.052 0.000 0.990 13 D CA 0.963 54.988 54.000 0.041 0.000 0.839 13 D CB -0.264 40.558 40.800 0.037 0.000 0.948 13 D HN 0.380 nan 8.370 nan 0.000 0.460 14 L N -0.073 121.188 121.223 0.063 0.000 2.599 14 L HA 0.288 4.627 4.340 -0.001 0.000 0.230 14 L C 1.609 178.522 176.870 0.072 0.000 1.141 14 L CA 1.257 56.139 54.840 0.071 0.000 0.877 14 L CB -0.372 41.741 42.059 0.091 0.000 1.009 14 L HN 0.390 nan 8.230 nan 0.000 0.447 15 G N -1.245 107.600 108.800 0.075 0.000 2.159 15 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.256 15 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.256 15 G C 0.624 175.570 174.900 0.076 0.000 0.977 15 G CA 0.464 45.605 45.100 0.068 0.000 0.652 15 G HN 0.462 nan 8.290 nan 0.000 0.531 16 S N 0.073 115.838 115.700 0.109 0.000 2.576 16 S HA 0.403 4.873 4.470 -0.001 0.000 0.272 16 S C 0.360 174.978 174.600 0.030 0.000 1.352 16 S CA -0.038 58.218 58.200 0.093 0.000 1.021 16 S CB 0.922 64.230 63.200 0.181 0.000 0.887 16 S HN 0.473 nan 8.310 nan 0.000 0.542 17 N N 1.478 120.125 118.700 -0.089 0.000 2.448 17 N HA 0.361 5.101 4.740 -0.001 0.000 0.279 17 N C -1.470 173.882 175.510 -0.264 0.000 1.025 17 N CA -0.250 52.738 53.050 -0.102 0.000 0.898 17 N CB 1.402 39.860 38.487 -0.048 0.000 1.303 17 N HN 0.616 nan 8.380 nan 0.000 0.495 18 M N 2.587 122.038 119.600 -0.249 0.000 2.243 18 M HA 0.393 4.872 4.480 -0.001 0.000 0.324 18 M C -1.163 175.046 176.300 -0.153 0.000 1.031 18 M CA -0.249 54.849 55.300 -0.337 0.000 0.949 18 M CB 1.257 33.504 32.600 -0.589 0.000 1.615 18 M HN 0.201 nan 8.290 nan 0.000 0.430 19 T N 6.403 120.866 114.554 -0.150 0.000 2.770 19 T HA 0.591 4.940 4.350 -0.001 0.000 0.283 19 T C -0.502 174.115 174.700 -0.137 0.000 0.988 19 T CA -0.393 61.643 62.100 -0.107 0.000 0.957 19 T CB 0.682 69.499 68.868 -0.086 0.000 0.930 19 T HN 0.577 nan 8.240 nan 0.000 0.443 20 I N 2.491 122.979 120.570 -0.136 0.000 2.433 20 I HA 0.493 4.663 4.170 -0.001 0.000 0.292 20 I C 1.129 177.165 176.117 -0.135 0.000 1.001 20 I CA -0.848 60.326 61.300 -0.209 0.000 1.119 20 I CB 1.808 39.535 38.000 -0.455 0.000 1.289 20 I HN 0.695 nan 8.210 nan 0.000 0.438 21 G N 3.697 112.457 108.800 -0.066 0.000 2.516 21 G HA2 0.521 4.480 3.960 -0.001 0.000 0.276 21 G HA3 0.521 4.480 3.960 -0.001 0.000 0.276 21 G C -0.021 174.860 174.900 -0.031 0.000 1.390 21 G CA -0.398 44.683 45.100 -0.032 0.000 1.050 21 G HN 0.757 nan 8.290 nan 0.000 0.519 22 A N -1.519 121.297 122.820 -0.007 0.000 2.445 22 A HA 0.427 4.746 4.320 -0.001 0.000 0.242 22 A C 0.205 177.817 177.584 0.046 0.000 1.075 22 A CA -0.106 51.932 52.037 0.000 0.000 0.777 22 A CB 0.718 19.720 19.000 0.002 0.000 1.013 22 A HN 1.382 nan 8.150 nan 0.000 0.493 23 V N 3.868 123.808 119.914 0.044 0.000 2.383 23 V HA 0.379 4.499 4.120 -0.001 0.000 0.275 23 V C 0.159 176.297 176.094 0.074 0.000 1.036 23 V CA -0.656 61.708 62.300 0.107 0.000 0.889 23 V CB 0.626 32.506 31.823 0.095 0.000 0.985 23 V HN 1.151 nan 8.190 nan 0.000 0.459 24 N N 4.862 123.609 118.700 0.078 0.000 2.366 24 N HA 0.200 4.939 4.740 -0.001 0.000 0.277 24 N C 0.968 176.505 175.510 0.045 0.000 1.275 24 N CA 0.278 53.357 53.050 0.048 0.000 0.964 24 N CB 0.457 38.966 38.487 0.037 0.000 1.167 24 N HN 0.426 nan 8.380 nan 0.000 0.568 25 S N -0.857 114.862 115.700 0.031 0.000 2.419 25 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 25 S C 1.324 175.942 174.600 0.031 0.000 1.019 25 S CA 1.020 59.236 58.200 0.027 0.000 0.982 25 S CB -0.362 62.850 63.200 0.019 0.000 0.789 25 S HN 0.513 nan 8.310 nan 0.000 0.490 26 R N 0.072 120.591 120.500 0.031 0.000 2.334 26 R HA 0.212 4.551 4.340 -0.001 0.000 0.220 26 R C 1.454 177.780 176.300 0.043 0.000 0.917 26 R CA 0.475 56.593 56.100 0.030 0.000 1.073 26 R CB 0.065 30.377 30.300 0.019 0.000 1.056 26 R HN 0.427 nan 8.270 nan 0.000 0.506 27 G N 1.202 110.041 108.800 0.065 0.000 2.179 27 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 27 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 27 G C -0.193 174.786 174.900 0.132 0.000 0.977 27 G CA 0.001 45.164 45.100 0.105 0.000 0.641 27 G HN 0.410 nan 8.290 nan 0.000 0.533 28 E N -0.339 119.904 120.200 0.072 0.000 2.343 28 E HA 0.624 4.973 4.350 -0.001 0.000 0.269 28 E C 0.084 176.745 176.600 0.101 0.000 1.047 28 E CA -0.090 56.308 56.400 -0.003 0.000 0.874 28 E CB 0.601 30.294 29.700 -0.012 0.000 1.033 28 E HN 0.691 nan 8.360 nan 0.000 0.409 29 F N -1.500 118.471 119.950 0.035 0.000 2.686 29 F HA 0.640 5.166 4.527 -0.001 0.000 0.311 29 F C -0.720 175.088 175.800 0.014 0.000 1.128 29 F CA -1.011 56.986 58.000 -0.003 0.000 0.946 29 F CB 1.084 40.055 39.000 -0.047 0.000 1.336 29 F HN 0.377 nan 8.300 nan 0.000 0.457 30 T N -1.360 113.355 114.554 0.269 0.000 2.864 30 T HA 1.006 5.355 4.350 -0.001 0.000 0.289 30 T C -0.433 174.354 174.700 0.145 0.000 1.082 30 T CA -0.412 61.784 62.100 0.159 0.000 1.009 30 T CB 1.559 70.453 68.868 0.043 0.000 1.234 30 T HN 2.005 nan 8.240 nan 0.000 0.526 31 G N -0.118 108.714 108.800 0.054 0.000 2.348 31 G HA2 0.596 4.556 3.960 -0.001 0.000 0.296 31 G HA3 0.596 4.556 3.960 -0.001 0.000 0.296 31 G C -0.958 173.926 174.900 -0.026 0.000 1.258 31 G CA -0.140 44.949 45.100 -0.019 0.000 0.868 31 G HN 1.516 nan 8.290 nan 0.000 0.488 32 T N -2.859 111.667 114.554 -0.046 0.000 2.903 32 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 32 T C -1.838 172.870 174.700 0.015 0.000 1.093 32 T CA -0.621 61.481 62.100 0.004 0.000 1.002 32 T CB 2.356 71.234 68.868 0.017 0.000 1.127 32 T HN 1.034 nan 8.240 nan 0.000 0.488 33 Y N 1.158 121.443 120.300 -0.026 0.000 2.326 33 Y HA 0.551 5.100 4.550 -0.002 0.000 0.331 33 Y C -0.500 175.505 175.900 0.175 0.000 0.962 33 Y CA -0.457 57.664 58.100 0.036 0.000 1.167 33 Y CB 1.826 40.279 38.460 -0.011 0.000 1.148 33 Y HN 0.894 nan 8.280 nan 0.000 0.463 34 T N 4.910 119.507 114.554 0.073 0.000 2.756 34 T HA 0.487 4.837 4.350 -0.001 0.000 0.290 34 T C -0.372 174.440 174.700 0.186 0.000 0.985 34 T CA -0.527 61.666 62.100 0.155 0.000 0.955 34 T CB 0.555 69.452 68.868 0.048 0.000 0.930 34 T HN 0.695 nan 8.240 nan 0.000 0.451 35 T N 0.073 114.803 114.554 0.294 0.000 2.906 35 T HA 0.848 5.197 4.350 -0.001 0.000 0.295 35 T C -0.243 174.501 174.700 0.073 0.000 1.075 35 T CA -1.002 61.242 62.100 0.240 0.000 1.005 35 T CB 1.768 70.865 68.868 0.381 0.000 1.136 35 T HN 0.595 nan 8.240 nan 0.000 0.498 36 A N 1.131 123.972 122.820 0.034 0.000 2.264 36 A HA 0.893 5.212 4.320 -0.001 0.000 0.304 36 A C -0.259 177.268 177.584 -0.094 0.000 1.100 36 A CA -0.639 51.378 52.037 -0.034 0.000 0.839 36 A CB 0.627 19.623 19.000 -0.007 0.000 1.121 36 A HN 1.044 nan 8.150 nan 0.000 0.496 43 E N 0.991 121.171 120.200 -0.033 0.000 2.351 43 E HA 0.137 4.487 4.350 -0.001 0.000 0.241 43 E C -0.505 176.053 176.600 -0.069 0.000 1.243 43 E CA 0.519 56.887 56.400 -0.054 0.000 0.963 43 E CB -0.746 28.914 29.700 -0.067 0.000 1.042 43 E HN 0.358 nan 8.360 nan 0.000 0.468 44 I N 2.847 123.384 120.570 -0.056 0.000 2.740 44 I HA 0.387 4.557 4.170 -0.001 0.000 0.303 44 I C 0.068 176.156 176.117 -0.050 0.000 1.044 44 I CA -0.811 60.460 61.300 -0.048 0.000 1.064 44 I CB 1.872 39.868 38.000 -0.006 0.000 1.249 44 I HN 0.011 nan 8.210 nan 0.000 0.433 45 K N 3.038 123.418 120.400 -0.034 0.000 2.502 45 K HA 0.466 4.786 4.320 -0.001 0.000 0.257 45 K C -1.420 175.303 176.600 0.206 0.000 0.938 45 K CA -0.873 55.436 56.287 0.037 0.000 0.819 45 K CB 2.704 35.137 32.500 -0.111 0.000 1.333 45 K HN 0.675 nan 8.250 nan 0.000 0.434 46 E N 0.799 121.133 120.200 0.222 0.000 2.195 46 E HA 0.573 4.922 4.350 -0.001 0.000 0.271 46 E C -1.063 175.712 176.600 0.292 0.000 0.923 46 E CA -0.773 55.776 56.400 0.249 0.000 0.790 46 E CB 1.852 31.638 29.700 0.143 0.000 1.155 46 E HN 0.299 nan 8.360 nan 0.000 0.402 47 S N 3.096 118.973 115.700 0.295 0.000 2.548 47 S HA 0.535 5.004 4.470 -0.001 0.000 0.286 47 S C -2.580 172.064 174.600 0.074 0.000 1.098 47 S CA -1.286 57.028 58.200 0.189 0.000 0.930 47 S CB 1.771 65.086 63.200 0.190 0.000 1.070 47 S HN 0.558 nan 8.310 nan 0.000 0.480 48 P HA 0.544 nan 4.420 nan 0.000 0.276 48 P C -1.377 175.912 177.300 -0.018 0.000 1.244 48 P CA -0.639 62.468 63.100 0.012 0.000 0.801 48 P CB 0.532 32.243 31.700 0.018 0.000 1.006 49 L N -0.540 120.693 121.223 0.016 0.000 2.424 49 L HA 0.781 5.121 4.340 -0.001 0.000 0.258 49 L C -0.858 176.089 176.870 0.128 0.000 0.995 49 L CA -0.628 54.234 54.840 0.036 0.000 0.821 49 L CB 2.175 44.203 42.059 -0.052 0.000 1.383 49 L HN 0.599 nan 8.230 nan 0.000 0.410 50 H N -0.157 118.899 119.070 -0.023 0.000 3.046 50 H HA 0.912 5.468 4.556 0.000 0.000 0.363 50 H C -1.114 174.080 175.328 -0.223 0.000 1.203 50 H CA -0.309 55.653 56.048 -0.143 0.000 1.169 50 H CB 1.697 31.381 29.762 -0.130 0.000 1.851 50 H HN 1.116 nan 8.280 nan 0.000 0.546 51 G N 0.676 109.073 108.800 -0.672 0.000 2.588 51 G HA2 0.534 4.493 3.960 -0.001 0.000 0.281 51 G HA3 0.534 4.493 3.960 -0.001 0.000 0.281 51 G C -1.224 173.130 174.900 -0.910 0.000 1.223 51 G CA -0.144 44.560 45.100 -0.660 0.000 0.871 51 G HN 1.048 nan 8.290 nan 0.000 0.492 52 T N -2.269 112.025 114.554 -0.433 0.000 2.868 52 T HA 0.705 5.054 4.350 -0.001 0.000 0.306 52 T C -1.397 173.505 174.700 0.337 0.000 1.224 52 T CA -0.631 61.418 62.100 -0.085 0.000 1.012 52 T CB 2.673 71.532 68.868 -0.015 0.000 1.221 52 T HN 0.680 nan 8.240 nan 0.000 0.499 53 E N 1.654 122.073 120.200 0.366 0.000 2.171 53 E HA 0.227 4.577 4.350 -0.001 0.000 0.271 53 E C -0.784 175.931 176.600 0.192 0.000 0.916 53 E CA -0.749 55.860 56.400 0.349 0.000 0.774 53 E CB 1.319 31.182 29.700 0.271 0.000 1.128 53 E HN 0.660 nan 8.360 nan 0.000 0.403 54 N N 2.447 121.241 118.700 0.156 0.000 2.497 54 N HA -0.003 4.736 4.740 -0.001 0.000 0.268 54 N C 0.222 175.776 175.510 0.073 0.000 1.171 54 N CA 0.521 53.624 53.050 0.088 0.000 0.948 54 N CB 1.066 39.587 38.487 0.058 0.000 1.069 54 N HN 0.576 nan 8.380 nan 0.000 0.460 55 T N 0.924 115.511 114.554 0.056 0.000 3.084 55 T HA 0.166 4.515 4.350 -0.001 0.000 0.270 55 T C 1.957 176.677 174.700 0.033 0.000 1.008 55 T CA -0.370 61.757 62.100 0.046 0.000 0.900 55 T CB 0.113 69.008 68.868 0.045 0.000 1.084 55 T HN 0.357 nan 8.240 nan 0.000 0.538 56 I N 2.903 123.491 120.570 0.029 0.000 2.181 56 I HA -0.156 4.013 4.170 -0.001 0.000 0.247 56 I C 1.032 177.160 176.117 0.019 0.000 1.081 56 I CA 1.347 62.660 61.300 0.021 0.000 1.340 56 I CB -0.755 37.256 38.000 0.017 0.000 1.036 56 I HN 0.392 nan 8.210 nan 0.000 0.417 57 N N 0.186 118.899 118.700 0.020 0.000 2.451 57 N HA 0.073 4.812 4.740 -0.001 0.000 0.271 57 N C -0.488 175.035 175.510 0.021 0.000 1.410 57 N CA -0.083 52.978 53.050 0.019 0.000 0.884 57 N CB 0.602 39.100 38.487 0.018 0.000 1.332 57 N HN 0.214 nan 8.380 nan 0.000 0.498 58 K N 1.007 121.421 120.400 0.023 0.000 3.356 58 K HA -0.221 4.099 4.320 -0.001 0.000 0.270 58 K C -0.260 176.356 176.600 0.025 0.000 0.901 58 K CA 0.586 56.888 56.287 0.025 0.000 0.688 58 K CB -0.666 31.847 32.500 0.022 0.000 1.460 58 K HN 0.136 nan 8.250 nan 0.000 0.458 59 R N 0.090 120.605 120.500 0.025 0.000 2.643 59 R HA 0.003 4.342 4.340 -0.001 0.000 0.270 59 R C 1.902 178.218 176.300 0.027 0.000 1.061 59 R CA 0.594 56.709 56.100 0.025 0.000 1.107 59 R CB 0.026 30.337 30.300 0.019 0.000 0.999 59 R HN 0.439 nan 8.270 nan 0.000 0.460 60 T N -1.419 113.155 114.554 0.033 0.000 3.035 60 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 60 T C 0.522 175.244 174.700 0.038 0.000 1.109 60 T CA 0.804 62.928 62.100 0.039 0.000 1.119 60 T CB 0.158 69.056 68.868 0.049 0.000 0.900 60 T HN 0.526 nan 8.240 nan 0.000 0.503 61 Q N 2.268 122.080 119.800 0.020 0.000 2.907 61 Q HA 0.331 4.670 4.340 -0.001 0.000 0.262 61 Q C -2.809 173.145 176.000 -0.077 0.000 0.997 61 Q CA -2.130 53.653 55.803 -0.033 0.000 0.797 61 Q CB 1.908 30.631 28.738 -0.025 0.000 1.228 61 Q HN 0.392 nan 8.270 nan 0.000 0.466 62 P HA 0.008 nan 4.420 nan 0.000 0.274 62 P C 0.016 177.342 177.300 0.044 0.000 1.237 62 P CA -0.029 63.082 63.100 0.019 0.000 0.793 62 P CB 1.122 32.863 31.700 0.067 0.000 0.977 63 T N -0.564 114.001 114.554 0.019 0.000 2.874 63 T HA 0.672 5.021 4.350 -0.001 0.000 0.281 63 T C -0.047 174.728 174.700 0.125 0.000 0.994 63 T CA -0.286 61.789 62.100 -0.043 0.000 1.015 63 T CB 0.189 68.998 68.868 -0.100 0.000 1.028 63 T HN 0.500 nan 8.240 nan 0.000 0.523 64 F N -2.453 117.519 119.950 0.037 0.000 2.817 64 F HA 0.828 5.354 4.527 -0.001 0.000 0.317 64 F C -0.557 175.323 175.800 0.133 0.000 1.168 64 F CA -1.106 56.971 58.000 0.129 0.000 0.911 64 F CB 1.080 40.203 39.000 0.206 0.000 1.337 64 F HN 0.989 nan 8.300 nan 0.000 0.464 65 G N 0.232 109.257 108.800 0.376 0.000 2.720 65 G HA2 0.721 4.680 3.960 -0.001 0.000 0.295 65 G HA3 0.721 4.680 3.960 -0.001 0.000 0.295 65 G C -2.218 172.900 174.900 0.365 0.000 1.437 65 G CA -0.701 44.513 45.100 0.189 0.000 0.886 65 G HN 1.372 nan 8.290 nan 0.000 0.509 66 F N -1.529 118.537 119.950 0.195 0.000 2.686 66 F HA 0.853 5.379 4.527 -0.001 0.000 0.311 66 F C -0.671 175.145 175.800 0.028 0.000 1.128 66 F CA -1.270 56.755 58.000 0.041 0.000 0.946 66 F CB 1.467 40.559 39.000 0.154 0.000 1.336 66 F HN 0.464 nan 8.300 nan 0.000 0.457 67 T N 1.842 116.459 114.554 0.106 0.000 2.807 67 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 67 T C -1.073 173.639 174.700 0.019 0.000 0.993 67 T CA -0.642 61.452 62.100 -0.011 0.000 0.970 67 T CB 1.777 70.547 68.868 -0.162 0.000 0.950 67 T HN 0.587 nan 8.240 nan 0.000 0.441 68 V N 3.865 123.712 119.914 -0.112 0.000 2.370 68 V HA 0.389 4.508 4.120 -0.001 0.000 0.283 68 V C 0.424 176.151 176.094 -0.610 0.000 1.023 68 V CA -0.911 61.127 62.300 -0.436 0.000 0.857 68 V CB 1.366 32.641 31.823 -0.914 0.000 0.985 68 V HN 0.892 nan 8.190 nan 0.000 0.443 69 N N 4.986 123.440 118.700 -0.410 0.000 2.949 69 N HA 0.194 4.934 4.740 -0.001 0.000 0.243 69 N C -0.557 174.809 175.510 -0.240 0.000 1.113 69 N CA -0.652 52.248 53.050 -0.249 0.000 0.980 69 N CB 0.372 38.811 38.487 -0.080 0.000 1.256 69 N HN 0.671 nan 8.380 nan 0.000 0.508 70 W N 2.819 124.039 121.300 -0.133 0.000 2.343 70 W HA -0.006 4.654 4.660 -0.001 0.000 0.337 70 W C 1.326 177.709 176.519 -0.227 0.000 1.320 70 W CA -0.742 56.425 57.345 -0.297 0.000 1.290 70 W CB 0.533 29.641 29.460 -0.586 0.000 1.206 70 W HN 0.330 nan 8.180 nan 0.000 0.565 71 K N 2.056 122.533 120.400 0.128 0.000 2.361 71 K HA 0.063 4.382 4.320 -0.001 0.000 0.196 71 K C 0.906 177.628 176.600 0.203 0.000 1.039 71 K CA 0.509 56.896 56.287 0.166 0.000 1.001 71 K CB -0.193 32.446 32.500 0.232 0.000 0.795 71 K HN 0.519 nan 8.250 nan 0.000 0.495 72 F N -1.674 118.380 119.950 0.174 0.000 2.647 72 F HA 0.494 5.020 4.527 -0.002 0.000 0.300 72 F C 0.149 175.986 175.800 0.062 0.000 1.106 72 F CA -0.915 57.143 58.000 0.096 0.000 1.313 72 F CB 0.121 39.163 39.000 0.069 0.000 1.007 72 F HN -0.185 nan 8.300 nan 0.000 0.536 73 S N -0.337 115.291 115.700 -0.120 0.000 2.565 73 S HA 0.299 4.768 4.470 -0.001 0.000 0.269 73 S C -0.076 174.506 174.600 -0.030 0.000 1.153 73 S CA -0.596 57.545 58.200 -0.098 0.000 0.835 73 S CB 1.385 64.416 63.200 -0.282 0.000 1.122 73 S HN 0.292 nan 8.310 nan 0.000 0.462 74 E N 0.942 121.138 120.200 -0.007 0.000 2.502 74 E HA 0.166 4.515 4.350 -0.001 0.000 0.194 74 E C 0.116 176.731 176.600 0.026 0.000 1.062 74 E CA 0.054 56.462 56.400 0.014 0.000 0.867 74 E CB 0.349 30.058 29.700 0.014 0.000 0.888 74 E HN 0.478 nan 8.360 nan 0.000 0.510 75 S N 0.288 116.004 115.700 0.027 0.000 2.645 75 S HA 0.296 4.766 4.470 -0.001 0.000 0.266 75 S C 0.156 174.876 174.600 0.200 0.000 1.258 75 S CA -0.278 57.966 58.200 0.074 0.000 0.990 75 S CB 1.562 64.769 63.200 0.012 0.000 0.967 75 S HN -0.046 nan 8.310 nan 0.000 0.556 76 T N 1.678 116.339 114.554 0.179 0.000 2.916 76 T HA 0.547 4.896 4.350 -0.001 0.000 0.298 76 T C -0.831 173.961 174.700 0.154 0.000 1.031 76 T CA -0.520 61.658 62.100 0.129 0.000 0.993 76 T CB 1.757 70.642 68.868 0.028 0.000 1.045 76 T HN 0.505 nan 8.240 nan 0.000 0.454 77 T N 2.365 116.985 114.554 0.109 0.000 2.841 77 T HA 0.685 5.034 4.350 -0.001 0.000 0.283 77 T C -0.216 174.473 174.700 -0.019 0.000 1.000 77 T CA -0.696 61.456 62.100 0.087 0.000 0.977 77 T CB 1.297 70.292 68.868 0.212 0.000 0.979 77 T HN 0.602 nan 8.240 nan 0.000 0.446 78 V N 0.528 120.399 119.914 -0.071 0.000 2.628 78 V HA 0.881 5.000 4.120 -0.001 0.000 0.306 78 V C -1.323 174.661 176.094 -0.182 0.000 1.045 78 V CA -1.031 61.224 62.300 -0.075 0.000 0.905 78 V CB 1.275 33.054 31.823 -0.073 0.000 0.997 78 V HN 0.718 nan 8.190 nan 0.000 0.436 79 F N 1.201 120.918 119.950 -0.389 0.000 2.551 79 F HA 0.827 5.353 4.527 -0.001 0.000 0.316 79 F C 0.349 175.902 175.800 -0.411 0.000 1.089 79 F CA -0.369 57.394 58.000 -0.394 0.000 0.915 79 F CB 2.488 40.995 39.000 -0.821 0.000 1.186 79 F HN 0.779 nan 8.300 nan 0.000 0.456 80 T N 0.963 115.457 114.554 -0.100 0.000 2.916 80 T HA 0.825 5.174 4.350 -0.001 0.000 0.305 80 T C -0.541 173.939 174.700 -0.366 0.000 1.119 80 T CA -0.201 61.731 62.100 -0.280 0.000 1.008 80 T CB 1.526 70.272 68.868 -0.204 0.000 1.129 80 T HN 1.048 nan 8.240 nan 0.000 0.480 81 G N 1.777 110.103 108.800 -0.791 0.000 2.428 81 G HA2 0.531 4.491 3.960 -0.001 0.000 0.305 81 G HA3 0.531 4.491 3.960 -0.001 0.000 0.305 81 G C -1.963 172.495 174.900 -0.737 0.000 1.260 81 G CA -0.535 44.206 45.100 -0.597 0.000 0.853 81 G HN 0.790 nan 8.290 nan 0.000 0.480 82 Q N -1.266 118.348 119.800 -0.311 0.000 2.372 82 Q HA 0.524 4.864 4.340 -0.001 0.000 0.273 82 Q C -1.264 174.670 176.000 -0.109 0.000 1.078 82 Q CA -0.716 54.897 55.803 -0.317 0.000 0.806 82 Q CB 2.526 30.822 28.738 -0.737 0.000 1.332 82 Q HN 0.730 nan 8.270 nan 0.000 0.435 83 c N 5.298 123.890 118.600 -0.013 0.000 2.227 83 c HA 0.564 5.134 4.570 -0.001 0.000 0.333 83 c C -0.961 173.076 174.090 -0.087 0.000 1.145 83 c CA -0.401 55.935 56.329 0.012 0.000 1.643 83 c CB -1.594 40.908 42.510 -0.012 0.000 2.185 83 c HN 0.661 nan 8.230 nan 0.000 0.497 84 F N 5.435 125.466 119.950 0.135 0.000 2.440 84 F HA 0.608 5.135 4.527 -0.001 0.000 0.328 84 F C 0.516 176.384 175.800 0.113 0.000 1.070 84 F CA -1.031 57.036 58.000 0.111 0.000 1.011 84 F CB 0.875 39.934 39.000 0.100 0.000 1.226 84 F HN 0.221 nan 8.300 nan 0.000 0.491 85 I N 2.154 122.927 120.570 0.339 0.000 2.307 85 I HA 0.136 4.305 4.170 -0.001 0.000 0.289 85 I C 0.068 176.293 176.117 0.181 0.000 1.021 85 I CA -0.509 60.918 61.300 0.212 0.000 1.224 85 I CB 0.269 38.359 38.000 0.150 0.000 1.376 85 I HN 0.497 nan 8.210 nan 0.000 0.470 86 D N 5.112 125.599 120.400 0.145 0.000 2.371 86 D HA 0.138 4.778 4.640 -0.001 0.000 0.242 86 D C 1.373 177.698 176.300 0.040 0.000 1.218 86 D CA -0.162 53.877 54.000 0.066 0.000 0.945 86 D CB 1.207 42.049 40.800 0.070 0.000 1.137 86 D HN 0.360 nan 8.370 nan 0.000 0.464 87 R N 0.394 120.897 120.500 0.006 0.000 2.159 87 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 87 R C 1.171 177.482 176.300 0.020 0.000 1.131 87 R CA 1.304 57.409 56.100 0.007 0.000 0.982 87 R CB -0.435 29.860 30.300 -0.010 0.000 0.868 87 R HN 0.464 nan 8.270 nan 0.000 0.453 88 N N -0.290 118.425 118.700 0.025 0.000 2.383 88 N HA 0.023 4.762 4.740 -0.001 0.000 0.192 88 N C 0.988 176.519 175.510 0.036 0.000 1.141 88 N CA 0.847 53.914 53.050 0.028 0.000 0.851 88 N CB 0.569 39.073 38.487 0.028 0.000 0.976 88 N HN 0.276 nan 8.380 nan 0.000 0.465 89 G N 0.110 108.937 108.800 0.045 0.000 2.199 89 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 89 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 89 G C -0.103 174.835 174.900 0.064 0.000 0.982 89 G CA 0.501 45.631 45.100 0.051 0.000 0.632 89 G HN 0.815 nan 8.290 nan 0.000 0.529 90 K N 0.837 121.282 120.400 0.075 0.000 2.098 90 K HA 0.646 4.965 4.320 -0.001 0.000 0.261 90 K C -0.175 176.512 176.600 0.146 0.000 0.987 90 K CA -0.719 55.624 56.287 0.092 0.000 0.916 90 K CB 1.588 34.141 32.500 0.087 0.000 1.039 90 K HN 0.260 nan 8.250 nan 0.000 0.455 91 E N 1.143 121.448 120.200 0.176 0.000 2.354 91 E HA 0.186 4.536 4.350 -0.001 0.000 0.269 91 E C -0.539 176.292 176.600 0.385 0.000 1.036 91 E CA -0.690 55.877 56.400 0.278 0.000 0.876 91 E CB 1.444 31.338 29.700 0.323 0.000 1.009 91 E HN 0.501 nan 8.360 nan 0.000 0.416 92 V N 0.436 120.576 119.914 0.376 0.000 2.932 92 V HA 0.470 4.589 4.120 -0.001 0.000 0.307 92 V C -0.928 175.345 176.094 0.298 0.000 1.147 92 V CA -1.098 61.424 62.300 0.370 0.000 0.951 92 V CB 1.427 33.426 31.823 0.292 0.000 1.031 92 V HN 0.487 nan 8.190 nan 0.000 0.426 93 L N 3.823 125.177 121.223 0.218 0.000 2.276 93 L HA 0.605 4.944 4.340 -0.001 0.000 0.286 93 L C -0.180 176.916 176.870 0.377 0.000 1.024 93 L CA -0.660 54.311 54.840 0.219 0.000 0.826 93 L CB 1.518 43.569 42.059 -0.014 0.000 1.211 93 L HN 0.571 nan 8.230 nan 0.000 0.422 94 K N 3.262 123.896 120.400 0.389 0.000 2.264 94 K HA 0.419 4.739 4.320 -0.001 0.000 0.277 94 K C 0.095 176.858 176.600 0.272 0.000 1.067 94 K CA -0.198 56.286 56.287 0.328 0.000 0.900 94 K CB 1.567 34.302 32.500 0.391 0.000 1.124 94 K HN 0.687 nan 8.250 nan 0.000 0.469 95 T N -0.023 114.709 114.554 0.297 0.000 2.916 95 T HA 0.739 5.088 4.350 -0.001 0.000 0.292 95 T C 0.018 174.835 174.700 0.196 0.000 1.064 95 T CA -0.941 61.328 62.100 0.282 0.000 1.011 95 T CB 1.544 70.765 68.868 0.588 0.000 1.152 95 T HN 0.333 nan 8.240 nan 0.000 0.510 96 M N 2.148 121.797 119.600 0.081 0.000 2.530 96 M HA 0.589 5.068 4.480 -0.001 0.000 0.307 96 M C -1.304 174.917 176.300 -0.132 0.000 1.161 96 M CA -0.770 54.457 55.300 -0.121 0.000 0.903 96 M CB 2.606 35.102 32.600 -0.173 0.000 1.711 96 M HN 0.843 nan 8.290 nan 0.000 0.451 97 W N 1.874 123.026 121.300 -0.247 0.000 3.029 97 W HA 0.799 5.458 4.660 -0.001 0.000 0.339 97 W C -2.582 173.756 176.519 -0.303 0.000 1.198 97 W CA -0.999 56.070 57.345 -0.460 0.000 1.148 97 W CB 0.963 29.822 29.460 -1.002 0.000 1.451 97 W HN 0.516 nan 8.180 nan 0.000 0.564 98 L N 3.056 124.333 121.223 0.092 0.000 2.381 98 L HA 0.431 4.770 4.340 -0.001 0.000 0.274 98 L C -0.972 176.025 176.870 0.211 0.000 0.988 98 L CA -1.024 53.881 54.840 0.108 0.000 0.824 98 L CB 2.018 44.072 42.059 -0.007 0.000 1.263 98 L HN 0.301 nan 8.230 nan 0.000 0.410 99 L N 4.287 125.689 121.223 0.298 0.000 2.298 99 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 99 L C -0.356 176.579 176.870 0.108 0.000 1.013 99 L CA -0.303 54.642 54.840 0.176 0.000 0.824 99 L CB 1.202 43.345 42.059 0.140 0.000 1.221 99 L HN 0.519 nan 8.230 nan 0.000 0.418 100 R N 3.297 123.842 120.500 0.076 0.000 2.294 100 R HA 0.652 4.991 4.340 -0.001 0.000 0.319 100 R C -0.826 175.497 176.300 0.039 0.000 0.984 100 R CA -0.031 56.098 56.100 0.047 0.000 0.861 100 R CB 1.069 31.390 30.300 0.034 0.000 1.104 100 R HN 0.758 nan 8.270 nan 0.000 0.451 101 S N 1.687 117.402 115.700 0.025 0.000 2.654 101 S HA 0.339 4.808 4.470 -0.001 0.000 0.283 101 S C -0.685 173.923 174.600 0.013 0.000 1.180 101 S CA -0.650 57.557 58.200 0.013 0.000 1.021 101 S CB 1.496 64.700 63.200 0.007 0.000 1.018 101 S HN 0.663 nan 8.310 nan 0.000 0.532 102 S N 1.643 117.349 115.700 0.010 0.000 2.523 102 S HA 0.523 4.992 4.470 -0.001 0.000 0.275 102 S C -0.323 174.281 174.600 0.007 0.000 1.281 102 S CA -0.703 57.503 58.200 0.010 0.000 1.050 102 S CB -0.358 62.848 63.200 0.010 0.000 0.937 102 S HN 0.603 nan 8.310 nan 0.000 0.492 103 V N 3.390 123.308 119.914 0.007 0.000 2.960 103 V HA 0.651 4.770 4.120 -0.001 0.000 0.315 103 V C 0.409 176.506 176.094 0.005 0.000 1.087 103 V CA -0.891 61.412 62.300 0.005 0.000 0.982 103 V CB 1.747 33.573 31.823 0.004 0.000 1.039 103 V HN 0.751 nan 8.190 nan 0.000 0.437 104 N N 0.438 119.141 118.700 0.005 0.000 2.409 104 N HA 0.097 4.836 4.740 -0.001 0.000 0.174 104 N C 0.124 175.636 175.510 0.004 0.000 1.037 104 N CA 0.762 53.815 53.050 0.005 0.000 0.898 104 N CB 0.268 38.758 38.487 0.005 0.000 1.010 104 N HN 0.901 nan 8.380 nan 0.000 0.445 105 D N 0.138 120.540 120.400 0.003 0.000 2.308 105 D HA 0.104 4.743 4.640 -0.001 0.000 0.242 105 D C 0.975 177.276 176.300 0.001 0.000 1.059 105 D CA -0.332 53.669 54.000 0.002 0.000 0.830 105 D CB 1.556 42.357 40.800 0.002 0.000 1.161 105 D HN 0.009 nan 8.370 nan 0.000 0.494 106 I N 3.191 123.762 120.570 0.001 0.000 2.502 106 I HA -0.201 3.969 4.170 -0.001 0.000 0.258 106 I C 1.857 177.973 176.117 -0.001 0.000 1.172 106 I CA 1.389 62.689 61.300 -0.000 0.000 1.430 106 I CB 0.164 38.163 38.000 -0.001 0.000 1.086 106 I HN 0.538 nan 8.210 nan 0.000 0.440 107 G N -0.284 108.516 108.800 -0.000 0.000 2.471 107 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 107 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 107 G C 1.024 175.923 174.900 -0.001 0.000 1.125 107 G CA 0.669 45.769 45.100 -0.001 0.000 0.775 107 G HN 0.401 nan 8.290 nan 0.000 0.548 108 D N -0.056 120.344 120.400 0.000 0.000 2.342 108 D HA 0.053 4.692 4.640 -0.001 0.000 0.221 108 D C 1.312 177.612 176.300 0.000 0.000 1.101 108 D CA 0.004 54.004 54.000 0.000 0.000 0.837 108 D CB 0.486 41.287 40.800 0.001 0.000 0.938 108 D HN 0.269 nan 8.370 nan 0.000 0.508 109 D N 1.081 121.481 120.400 -0.000 0.000 2.144 109 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 109 D C 1.913 178.212 176.300 -0.002 0.000 0.984 109 D CA 1.062 55.062 54.000 -0.001 0.000 0.834 109 D CB 0.324 41.123 40.800 -0.002 0.000 0.955 109 D HN -0.160 nan 8.370 nan 0.000 0.465 110 K N 0.385 120.783 120.400 -0.003 0.000 2.127 110 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 110 K C 1.032 177.630 176.600 -0.004 0.000 1.047 110 K CA 1.273 57.557 56.287 -0.005 0.000 0.927 110 K CB 0.077 32.574 32.500 -0.006 0.000 0.716 110 K HN 0.095 nan 8.250 nan 0.000 0.450 111 K N -1.234 119.166 120.400 -0.002 0.000 2.498 111 K HA 0.261 4.581 4.320 -0.001 0.000 0.207 111 K C 0.339 176.942 176.600 0.005 0.000 1.033 111 K CA 0.232 56.520 56.287 0.000 0.000 1.138 111 K CB 1.063 33.563 32.500 0.001 0.000 0.860 111 K HN 0.068 nan 8.250 nan 0.000 0.490 112 A N 0.651 123.474 122.820 0.005 0.000 2.275 112 A HA 0.080 4.400 4.320 -0.001 0.000 0.212 112 A C 0.347 177.941 177.584 0.018 0.000 1.201 112 A CA 0.325 52.368 52.037 0.010 0.000 0.843 112 A CB 0.224 19.229 19.000 0.008 0.000 0.873 112 A HN 0.058 nan 8.150 nan 0.000 0.492 113 T N 0.782 115.345 114.554 0.015 0.000 2.809 113 T HA 0.499 4.849 4.350 -0.001 0.000 0.284 113 T C -0.268 174.449 174.700 0.029 0.000 0.992 113 T CA -0.441 61.673 62.100 0.024 0.000 0.957 113 T CB 1.378 70.249 68.868 0.005 0.000 0.942 113 T HN 0.371 nan 8.240 nan 0.000 0.439 114 R N 1.293 121.840 120.500 0.078 0.000 2.598 114 R HA 0.830 5.170 4.340 -0.001 0.000 0.279 114 R C -0.910 175.415 176.300 0.041 0.000 0.984 114 R CA -0.847 55.313 56.100 0.100 0.000 0.999 114 R CB 1.949 32.385 30.300 0.227 0.000 1.114 114 R HN 0.402 nan 8.270 nan 0.000 0.493 115 V N 0.797 120.595 119.914 -0.194 0.000 2.962 115 V HA 0.932 5.051 4.120 -0.001 0.000 0.313 115 V C -0.605 174.822 176.094 -1.110 0.000 1.099 115 V CA -0.115 61.831 62.300 -0.590 0.000 0.971 115 V CB 1.985 33.594 31.823 -0.356 0.000 1.028 115 V HN 0.938 nan 8.190 nan 0.000 0.430 116 G N 4.224 111.889 108.800 -1.891 0.000 2.489 116 G HA2 0.586 4.545 3.960 -0.001 0.000 0.305 116 G HA3 0.586 4.545 3.960 -0.001 0.000 0.305 116 G C -1.524 172.595 174.900 -1.301 0.000 1.311 116 G CA -0.131 44.065 45.100 -1.507 0.000 0.813 116 G HN 1.434 nan 8.290 nan 0.000 0.480 117 I N -2.681 117.626 120.570 -0.437 0.000 3.067 117 I HA 0.876 5.045 4.170 -0.001 0.000 0.312 117 I C -0.776 175.547 176.117 0.344 0.000 1.073 117 I CA -1.235 60.012 61.300 -0.088 0.000 1.016 117 I CB 2.589 40.571 38.000 -0.031 0.000 1.227 117 I HN 0.488 nan 8.210 nan 0.000 0.456 118 N N 2.123 121.020 118.700 0.328 0.000 2.455 118 N HA 0.582 5.322 4.740 -0.001 0.000 0.285 118 N C -1.705 173.802 175.510 -0.004 0.000 1.080 118 N CA -0.490 52.677 53.050 0.195 0.000 0.932 118 N CB 2.246 40.976 38.487 0.406 0.000 1.610 118 N HN 0.526 nan 8.380 nan 0.000 0.493 119 I N 2.979 123.453 120.570 -0.160 0.000 2.378 119 I HA 0.455 4.625 4.170 -0.001 0.000 0.291 119 I C -1.028 174.982 176.117 -0.178 0.000 0.992 119 I CA -0.521 60.755 61.300 -0.041 0.000 1.154 119 I CB 0.853 38.881 38.000 0.046 0.000 1.315 119 I HN 0.313 nan 8.210 nan 0.000 0.448 120 F N 3.246 123.323 119.950 0.211 0.000 2.522 120 F HA 0.669 5.196 4.527 -0.000 0.000 0.324 120 F C 0.531 176.552 175.800 0.368 0.000 1.077 120 F CA -0.569 57.581 58.000 0.250 0.000 0.944 120 F CB 2.292 41.393 39.000 0.169 0.000 1.175 120 F HN 0.370 nan 8.300 nan 0.000 0.468 121 T N -1.206 113.721 114.554 0.622 0.000 2.901 121 T HA 0.545 4.895 4.350 -0.001 0.000 0.293 121 T C -0.489 174.432 174.700 0.368 0.000 1.084 121 T CA -1.298 61.107 62.100 0.509 0.000 1.008 121 T CB 1.561 70.583 68.868 0.257 0.000 1.170 121 T HN 0.508 nan 8.240 nan 0.000 0.509 122 R N 0.756 121.239 120.500 -0.029 0.000 2.570 122 R HA 0.298 4.637 4.340 -0.001 0.000 0.277 122 R C 0.329 176.516 176.300 -0.188 0.000 1.039 122 R CA -0.575 55.271 56.100 -0.425 0.000 1.065 122 R CB 0.335 30.310 30.300 -0.541 0.000 0.964 122 R HN 0.566 nan 8.270 nan 0.000 0.428 123 L N 0.000 121.096 121.223 -0.212 0.000 2.949 123 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 123 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 123 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502