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 2bwl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDSRYTKFLT QHHDAKPKGR DDRYcERMMK RRSLTSPcKD VNTFIHGNKS DATA SEQUENCE NIKAIcGANG SPYRENLRMS KSPFQVTTcK HTGGSPRPPc QYRASAGFRH DATA SEQUENCE VVIAcENGLP VHFDESFF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.019 0.000 2.045 2 D CA 0.000 54.012 54.000 0.021 0.000 0.868 2 D CB 0.000 40.815 40.800 0.024 0.000 0.688 3 D N 1.384 121.797 120.400 0.021 0.000 2.894 3 D HA 0.361 5.060 4.640 0.098 0.000 0.273 3 D C 0.719 177.037 176.300 0.030 0.000 1.328 3 D CA 0.104 54.117 54.000 0.021 0.000 0.845 3 D CB 0.255 41.067 40.800 0.019 0.000 1.072 3 D HN 0.382 nan 8.370 nan 0.000 0.484 4 S N -1.335 114.389 115.700 0.039 0.000 2.585 4 S HA 0.233 4.761 4.470 0.098 0.000 0.273 4 S C 1.259 175.893 174.600 0.057 0.000 1.339 4 S CA -0.404 57.829 58.200 0.055 0.000 1.028 4 S CB 1.785 65.036 63.200 0.086 0.000 0.906 4 S HN 0.428 nan 8.310 nan 0.000 0.528 5 R N 0.110 120.641 120.500 0.051 0.000 2.115 5 R HA -0.057 4.342 4.340 0.098 0.000 0.230 5 R C 1.868 178.222 176.300 0.090 0.000 1.111 5 R CA 1.369 57.484 56.100 0.024 0.000 0.976 5 R CB -0.501 29.762 30.300 -0.062 0.000 0.870 5 R HN 0.856 nan 8.270 nan 0.000 0.445 6 Y N 1.258 121.549 120.300 -0.016 0.000 2.145 6 Y HA -0.197 4.411 4.550 0.097 0.000 0.286 6 Y C 2.172 178.130 175.900 0.097 0.000 1.145 6 Y CA 1.651 59.760 58.100 0.015 0.000 1.148 6 Y CB -0.567 37.879 38.460 -0.024 0.000 0.981 6 Y HN -0.118 nan 8.280 nan 0.000 0.507 7 T N -0.090 114.412 114.554 -0.087 0.000 2.720 7 T HA -0.211 4.198 4.350 0.098 0.000 0.268 7 T C 2.027 176.677 174.700 -0.082 0.000 1.037 7 T CA 2.151 64.159 62.100 -0.153 0.000 1.144 7 T CB -0.198 68.648 68.868 -0.037 0.000 0.864 7 T HN 0.214 nan 8.240 nan 0.000 0.444 8 K N 0.643 121.037 120.400 -0.009 0.000 2.097 8 K HA 0.029 4.408 4.320 0.098 0.000 0.205 8 K C 1.833 178.441 176.600 0.013 0.000 1.050 8 K CA 0.888 57.173 56.287 -0.002 0.000 0.938 8 K CB -0.933 31.581 32.500 0.023 0.000 0.718 8 K HN 0.594 nan 8.250 nan 0.000 0.442 9 F N 1.382 121.301 119.950 -0.051 0.000 2.102 9 F HA -0.075 4.509 4.527 0.096 0.000 0.298 9 F C 1.833 177.637 175.800 0.006 0.000 1.105 9 F CA 1.438 59.465 58.000 0.045 0.000 1.239 9 F CB -0.258 38.778 39.000 0.060 0.000 0.991 9 F HN -0.046 nan 8.300 nan 0.000 0.474 10 L N -0.540 120.716 121.223 0.055 0.000 2.046 10 L HA -0.235 4.164 4.340 0.098 0.000 0.208 10 L C 2.347 179.193 176.870 -0.041 0.000 1.077 10 L CA 1.809 56.649 54.840 0.001 0.000 0.747 10 L CB -1.264 40.737 42.059 -0.097 0.000 0.896 10 L HN 0.145 nan 8.230 nan 0.000 0.432 11 T N -0.811 113.693 114.554 -0.082 0.000 2.746 11 T HA -0.217 4.192 4.350 0.098 0.000 0.267 11 T C 1.857 176.475 174.700 -0.137 0.000 1.039 11 T CA 1.358 63.410 62.100 -0.080 0.000 1.142 11 T CB -0.139 68.682 68.868 -0.078 0.000 0.866 11 T HN 0.436 nan 8.240 nan 0.000 0.444 12 Q N -0.575 119.040 119.800 -0.309 0.000 2.269 12 Q HA 0.037 4.436 4.340 0.098 0.000 0.201 12 Q C 1.217 176.643 176.000 -0.957 0.000 0.946 12 Q CA 0.765 56.186 55.803 -0.636 0.000 0.877 12 Q CB 0.272 28.483 28.738 -0.878 0.000 0.963 12 Q HN 0.607 nan 8.270 nan 0.000 0.472 13 H N -1.989 116.805 119.070 -0.460 0.000 3.398 13 H HA 0.194 4.809 4.556 0.098 0.000 0.260 13 H C -0.548 174.667 175.328 -0.189 0.000 1.189 13 H CA -0.012 55.673 56.048 -0.606 0.000 1.145 13 H CB 0.825 29.938 29.762 -1.081 0.000 1.599 13 H HN 0.160 nan 8.280 nan 0.000 0.615 14 H N 0.949 120.021 119.070 0.003 0.000 2.505 14 H HA 0.317 4.931 4.556 0.096 0.000 0.338 14 H C -1.278 174.165 175.328 0.192 0.000 1.057 14 H CA -0.478 55.638 56.048 0.113 0.000 1.202 14 H CB 1.784 31.607 29.762 0.101 0.000 1.466 14 H HN 0.078 nan 8.280 nan 0.000 0.499 15 D N 3.892 124.257 120.400 -0.057 0.000 2.386 15 D HA 0.254 4.953 4.640 0.098 0.000 0.247 15 D C 0.494 176.753 176.300 -0.069 0.000 1.336 15 D CA -0.105 53.823 54.000 -0.120 0.000 0.976 15 D CB 1.320 42.159 40.800 0.066 0.000 1.257 15 D HN 0.659 nan 8.370 nan 0.000 0.570 16 A N 3.516 126.146 122.820 -0.316 0.000 1.902 16 A HA 0.210 4.588 4.320 0.098 0.000 0.217 16 A C 1.392 179.002 177.584 0.044 0.000 1.181 16 A CA 1.759 53.767 52.037 -0.047 0.000 0.623 16 A CB -0.264 18.727 19.000 -0.014 0.000 0.818 16 A HN 0.566 nan 8.150 nan 0.000 0.443 17 K N 1.314 121.695 120.400 -0.030 0.000 2.687 17 K HA 0.549 4.928 4.320 0.098 0.000 0.197 17 K C -2.914 173.612 176.600 -0.122 0.000 1.049 17 K CA -1.577 54.672 56.287 -0.064 0.000 1.030 17 K CB -0.037 32.441 32.500 -0.036 0.000 1.261 17 K HN 0.455 nan 8.250 nan 0.000 0.565 18 P HA 0.258 nan 4.420 nan 0.000 0.275 18 P C 0.818 177.966 177.300 -0.254 0.000 1.227 18 P CA 0.020 62.933 63.100 -0.311 0.000 0.781 18 P CB 1.626 32.834 31.700 -0.820 0.000 0.906 19 K N 1.533 121.863 120.400 -0.117 0.000 2.228 19 K HA 0.240 4.619 4.320 0.098 0.000 0.202 19 K C 1.198 177.733 176.600 -0.108 0.000 1.051 19 K CA 1.328 57.576 56.287 -0.066 0.000 0.960 19 K CB -0.458 32.057 32.500 0.024 0.000 0.743 19 K HN 0.806 nan 8.250 nan 0.000 0.458 20 G N -1.516 107.148 108.800 -0.226 0.000 2.682 20 G HA2 0.535 4.554 3.960 0.098 0.000 0.303 20 G HA3 0.535 4.554 3.960 0.098 0.000 0.303 20 G C -1.015 173.543 174.900 -0.571 0.000 1.341 20 G CA -0.511 44.444 45.100 -0.241 0.000 0.784 20 G HN 0.017 nan 8.290 nan 0.000 0.497 21 R N 0.362 120.673 120.500 -0.317 0.000 2.548 21 R HA 0.232 4.631 4.340 0.098 0.000 0.449 21 R C -0.899 175.376 176.300 -0.041 0.000 0.928 21 R CA -0.208 55.714 56.100 -0.297 0.000 1.107 21 R CB 0.809 30.993 30.300 -0.195 0.000 1.557 21 R HN 0.763 nan 8.270 nan 0.000 0.584 22 D N -1.512 118.920 120.400 0.054 0.000 2.712 22 D HA 0.186 4.885 4.640 0.098 0.000 0.252 22 D C 0.490 176.891 176.300 0.168 0.000 1.123 22 D CA -0.560 53.500 54.000 0.100 0.000 1.109 22 D CB 0.292 41.127 40.800 0.059 0.000 1.313 22 D HN -0.359 nan 8.370 nan 0.000 0.629 23 D N -1.002 119.478 120.400 0.132 0.000 2.117 23 D HA -0.106 4.593 4.640 0.098 0.000 0.197 23 D C 2.183 178.569 176.300 0.142 0.000 0.987 23 D CA 2.526 56.614 54.000 0.147 0.000 0.829 23 D CB -0.488 40.380 40.800 0.112 0.000 0.961 23 D HN 0.525 nan 8.370 nan 0.000 0.460 24 R N 0.462 121.030 120.500 0.114 0.000 2.092 24 R HA -0.147 4.252 4.340 0.098 0.000 0.231 24 R C 2.175 178.524 176.300 0.082 0.000 1.119 24 R CA 1.540 57.691 56.100 0.086 0.000 0.970 24 R CB -1.988 28.350 30.300 0.063 0.000 0.864 24 R HN 0.437 nan 8.270 nan 0.000 0.440 25 Y N 0.240 120.535 120.300 -0.008 0.000 2.145 25 Y HA -0.238 4.372 4.550 0.102 0.000 0.286 25 Y C 2.539 178.402 175.900 -0.061 0.000 1.145 25 Y CA 1.500 59.569 58.100 -0.052 0.000 1.148 25 Y CB -0.758 37.667 38.460 -0.058 0.000 0.981 25 Y HN 0.288 nan 8.280 nan 0.000 0.507 26 c N 0.952 119.544 118.600 -0.014 0.000 2.432 26 c HA -0.180 4.448 4.570 0.098 0.000 0.277 26 c C 2.563 176.558 174.090 -0.159 0.000 1.249 26 c CA 1.583 57.841 56.329 -0.118 0.000 1.725 26 c CB -1.071 41.502 42.510 0.106 0.000 2.028 26 c HN 0.649 nan 8.230 nan 0.000 0.477 27 E N 0.285 120.500 120.200 0.025 0.000 2.077 27 E HA -0.204 4.205 4.350 0.098 0.000 0.193 27 E C 2.665 179.243 176.600 -0.038 0.000 0.989 27 E CA 1.781 58.237 56.400 0.093 0.000 0.800 27 E CB -0.209 29.576 29.700 0.142 0.000 0.746 27 E HN 0.687 nan 8.360 nan 0.000 0.452 28 R N 0.870 121.304 120.500 -0.111 0.000 2.066 28 R HA -0.076 4.323 4.340 0.098 0.000 0.232 28 R C 2.062 178.216 176.300 -0.244 0.000 1.131 28 R CA 1.742 57.752 56.100 -0.150 0.000 0.955 28 R CB -1.081 29.129 30.300 -0.150 0.000 0.851 28 R HN 0.044 nan 8.270 nan 0.000 0.432 29 M N 0.256 119.591 119.600 -0.442 0.000 2.200 29 M HA 0.079 4.618 4.480 0.098 0.000 0.265 29 M C 2.295 178.427 176.300 -0.280 0.000 1.066 29 M CA 1.229 56.208 55.300 -0.535 0.000 1.127 29 M CB -0.530 31.381 32.600 -1.148 0.000 1.379 29 M HN 0.264 nan 8.290 nan 0.000 0.420 30 M N -0.195 119.267 119.600 -0.230 0.000 2.159 30 M HA -0.179 4.360 4.480 0.098 0.000 0.263 30 M C 2.082 178.327 176.300 -0.092 0.000 1.063 30 M CA 1.434 56.636 55.300 -0.164 0.000 1.110 30 M CB -1.253 31.099 32.600 -0.412 0.000 1.374 30 M HN 0.260 nan 8.290 nan 0.000 0.411 31 K N 0.041 120.396 120.400 -0.077 0.000 2.057 31 K HA -0.121 4.258 4.320 0.098 0.000 0.206 31 K C 2.331 178.895 176.600 -0.061 0.000 1.050 31 K CA 1.248 57.508 56.287 -0.045 0.000 0.935 31 K CB 0.144 32.628 32.500 -0.027 0.000 0.715 31 K HN 0.030 nan 8.250 nan 0.000 0.439 32 R N 0.328 120.773 120.500 -0.092 0.000 2.120 32 R HA 0.075 4.474 4.340 0.098 0.000 0.234 32 R C 1.978 178.235 176.300 -0.071 0.000 1.123 32 R CA 1.320 57.367 56.100 -0.088 0.000 0.975 32 R CB -0.670 29.557 30.300 -0.122 0.000 0.866 32 R HN 0.319 nan 8.270 nan 0.000 0.446 33 R N 0.177 120.636 120.500 -0.067 0.000 2.334 33 R HA 0.279 4.678 4.340 0.098 0.000 0.220 33 R C 0.447 176.717 176.300 -0.049 0.000 0.917 33 R CA 0.057 56.130 56.100 -0.045 0.000 1.073 33 R CB -0.291 30.007 30.300 -0.002 0.000 1.056 33 R HN 0.244 nan 8.270 nan 0.000 0.506 34 S N 0.696 116.369 115.700 -0.046 0.000 3.783 34 S HA -0.124 4.405 4.470 0.098 0.000 0.360 34 S C 0.389 174.964 174.600 -0.043 0.000 1.006 34 S CA 0.366 58.542 58.200 -0.038 0.000 1.115 34 S CB -1.394 61.786 63.200 -0.033 0.000 0.893 34 S HN 0.374 nan 8.310 nan 0.000 0.475 35 L N 0.765 121.959 121.223 -0.049 0.000 3.062 35 L HA 0.217 4.616 4.340 0.098 0.000 0.255 35 L C 1.452 178.311 176.870 -0.018 0.000 1.274 35 L CA 0.464 55.271 54.840 -0.054 0.000 1.047 35 L CB 0.030 42.028 42.059 -0.102 0.000 1.402 35 L HN 0.545 nan 8.230 nan 0.000 0.550 36 T N -5.808 108.743 114.554 -0.006 0.000 3.091 36 T HA 0.292 4.701 4.350 0.098 0.000 0.277 36 T C 0.725 175.419 174.700 -0.011 0.000 0.996 36 T CA 0.345 62.453 62.100 0.013 0.000 0.897 36 T CB 0.582 69.472 68.868 0.037 0.000 1.109 36 T HN 0.136 nan 8.240 nan 0.000 0.534 37 S N 2.724 118.414 115.700 -0.016 0.000 2.259 37 S HA 0.710 5.239 4.470 0.098 0.000 0.181 37 S C -1.924 172.666 174.600 -0.016 0.000 1.589 37 S CA -1.079 57.112 58.200 -0.016 0.000 1.234 37 S CB 0.129 63.322 63.200 -0.011 0.000 1.119 37 S HN 0.329 nan 8.310 nan 0.000 0.458 38 P HA 0.574 nan 4.420 nan 0.000 0.281 38 P C -0.536 176.729 177.300 -0.058 0.000 1.281 38 P CA -0.655 62.425 63.100 -0.034 0.000 0.811 38 P CB 0.458 32.142 31.700 -0.027 0.000 1.154 39 c N 0.907 119.434 118.600 -0.123 0.000 2.601 39 c HA 0.083 4.712 4.570 0.098 0.000 0.405 39 c C 1.147 175.150 174.090 -0.144 0.000 1.441 39 c CA -0.252 55.947 56.329 -0.218 0.000 1.555 39 c CB -1.950 40.141 42.510 -0.699 0.000 2.450 39 c HN 0.486 nan 8.230 nan 0.000 0.614 40 K N 2.469 122.868 120.400 -0.001 0.000 2.350 40 K HA 0.305 4.684 4.320 0.098 0.000 0.279 40 K C 1.122 177.792 176.600 0.118 0.000 1.027 40 K CA 0.671 56.978 56.287 0.033 0.000 0.969 40 K CB 0.620 33.124 32.500 0.007 0.000 0.954 40 K HN 0.809 nan 8.250 nan 0.000 0.474 41 D N 3.239 123.704 120.400 0.109 0.000 2.117 41 D HA -0.042 4.657 4.640 0.098 0.000 0.198 41 D C 0.386 176.825 176.300 0.232 0.000 0.982 41 D CA 1.423 55.531 54.000 0.178 0.000 0.828 41 D CB 0.233 41.112 40.800 0.132 0.000 0.967 41 D HN 0.270 nan 8.370 nan 0.000 0.464 42 V N -0.075 119.938 119.914 0.165 0.000 2.777 42 V HA 0.582 4.761 4.120 0.098 0.000 0.306 42 V C -2.209 173.920 176.094 0.059 0.000 1.112 42 V CA -0.729 61.661 62.300 0.150 0.000 0.917 42 V CB 1.880 33.788 31.823 0.141 0.000 1.018 42 V HN 0.498 nan 8.190 nan 0.000 0.426 43 N N 2.742 121.432 118.700 -0.016 0.000 2.455 43 N HA 0.590 5.389 4.740 0.098 0.000 0.285 43 N C -1.210 174.122 175.510 -0.296 0.000 1.080 43 N CA -0.248 52.686 53.050 -0.194 0.000 0.932 43 N CB 2.474 40.742 38.487 -0.364 0.000 1.610 43 N HN 0.643 nan 8.380 nan 0.000 0.493 44 T N 2.996 117.319 114.554 -0.386 0.000 2.795 44 T HA 0.460 4.869 4.350 0.098 0.000 0.282 44 T C -0.787 173.537 174.700 -0.626 0.000 0.980 44 T CA -0.061 61.777 62.100 -0.436 0.000 1.012 44 T CB 0.141 68.647 68.868 -0.604 0.000 0.936 44 T HN 0.242 nan 8.240 nan 0.000 0.457 45 F N 2.546 122.397 119.950 -0.165 0.000 2.420 45 F HA 0.523 5.107 4.527 0.095 0.000 0.342 45 F C 0.481 176.063 175.800 -0.363 0.000 1.113 45 F CA -1.100 56.788 58.000 -0.187 0.000 1.059 45 F CB 0.706 39.708 39.000 0.003 0.000 1.128 45 F HN 0.331 nan 8.300 nan 0.000 0.475 46 I N 4.282 124.789 120.570 -0.104 0.000 2.353 46 I HA 0.257 4.486 4.170 0.098 0.000 0.293 46 I C 0.051 176.175 176.117 0.011 0.000 0.992 46 I CA -0.636 60.610 61.300 -0.090 0.000 1.268 46 I CB 0.797 38.823 38.000 0.043 0.000 1.387 46 I HN 0.511 nan 8.210 nan 0.000 0.478 47 H N 3.560 122.828 119.070 0.331 0.000 2.570 47 H HA 0.714 5.327 4.556 0.094 0.000 0.342 47 H C 0.557 176.097 175.328 0.353 0.000 1.245 47 H CA -0.189 56.025 56.048 0.275 0.000 1.318 47 H CB 1.291 31.152 29.762 0.166 0.000 1.694 47 H HN 0.822 nan 8.280 nan 0.000 0.592 48 G N 0.652 109.699 108.800 0.410 0.000 2.698 48 G HA2 -0.241 3.777 3.960 0.098 0.000 0.225 48 G HA3 -0.241 3.777 3.960 0.098 0.000 0.225 48 G C -0.354 174.793 174.900 0.411 0.000 1.345 48 G CA -0.294 45.009 45.100 0.338 0.000 0.871 48 G HN 0.988 nan 8.290 nan 0.000 0.540 49 N N 0.020 118.899 118.700 0.298 0.000 2.483 49 N HA 0.400 5.199 4.740 0.098 0.000 0.269 49 N C 1.101 176.725 175.510 0.190 0.000 1.209 49 N CA 0.251 53.459 53.050 0.264 0.000 0.969 49 N CB 1.010 39.598 38.487 0.168 0.000 1.173 49 N HN 0.778 nan 8.380 nan 0.000 0.475 50 K N 0.135 120.589 120.400 0.090 0.000 2.097 50 K HA -0.136 4.243 4.320 0.098 0.000 0.206 50 K C 1.646 178.274 176.600 0.047 0.000 1.049 50 K CA 1.204 57.446 56.287 -0.076 0.000 0.933 50 K CB -0.224 32.282 32.500 0.010 0.000 0.717 50 K HN 0.645 nan 8.250 nan 0.000 0.442 51 S N 1.275 117.026 115.700 0.085 0.000 2.383 51 S HA -0.145 4.384 4.470 0.098 0.000 0.229 51 S C 1.608 176.268 174.600 0.100 0.000 1.030 51 S CA 1.420 59.668 58.200 0.079 0.000 1.002 51 S CB -0.171 63.072 63.200 0.072 0.000 0.829 51 S HN 0.274 nan 8.310 nan 0.000 0.467 52 N N 1.135 119.926 118.700 0.152 0.000 2.270 52 N HA 0.092 4.891 4.740 0.098 0.000 0.181 52 N C 1.633 177.339 175.510 0.327 0.000 1.016 52 N CA 1.071 54.256 53.050 0.225 0.000 0.870 52 N CB -0.388 38.235 38.487 0.227 0.000 0.979 52 N HN 0.494 nan 8.380 nan 0.000 0.431 53 I N 1.070 121.783 120.570 0.239 0.000 2.233 53 I HA -0.186 4.043 4.170 0.098 0.000 0.243 53 I C 1.912 178.036 176.117 0.013 0.000 1.093 53 I CA 0.951 62.298 61.300 0.078 0.000 1.380 53 I CB -0.112 37.903 38.000 0.024 0.000 1.067 53 I HN 0.017 nan 8.210 nan 0.000 0.413 54 K N 1.148 121.559 120.400 0.019 0.000 2.152 54 K HA -0.148 4.231 4.320 0.098 0.000 0.206 54 K C 2.107 178.688 176.600 -0.031 0.000 1.048 54 K CA 1.489 57.754 56.287 -0.038 0.000 0.933 54 K CB -0.284 32.194 32.500 -0.035 0.000 0.721 54 K HN 0.322 nan 8.250 nan 0.000 0.447 55 A N 1.136 123.970 122.820 0.024 0.000 2.121 55 A HA -0.064 4.315 4.320 0.098 0.000 0.218 55 A C 1.924 179.523 177.584 0.025 0.000 1.154 55 A CA 0.824 52.877 52.037 0.027 0.000 0.679 55 A CB -0.586 18.448 19.000 0.058 0.000 0.795 55 A HN 0.192 nan 8.150 nan 0.000 0.458 56 I N -0.668 119.918 120.570 0.026 0.000 2.361 56 I HA -0.308 3.921 4.170 0.098 0.000 0.251 56 I C 1.882 177.970 176.117 -0.048 0.000 1.133 56 I CA 0.859 62.157 61.300 -0.003 0.000 1.413 56 I CB -0.430 37.540 38.000 -0.050 0.000 1.073 56 I HN 0.350 nan 8.210 nan 0.000 0.424 57 c N 0.841 119.397 118.600 -0.074 0.000 2.472 57 c HA 0.139 4.768 4.570 0.098 0.000 0.278 57 c C 1.841 175.895 174.090 -0.061 0.000 1.447 57 c CA 0.365 56.642 56.329 -0.087 0.000 1.773 57 c CB -1.851 40.585 42.510 -0.122 0.000 1.793 57 c HN 0.644 nan 8.230 nan 0.000 0.544 58 G N -0.543 108.233 108.800 -0.041 0.000 3.414 58 G HA2 0.475 4.494 3.960 0.098 0.000 0.189 58 G HA3 0.475 4.494 3.960 0.098 0.000 0.189 58 G C 1.163 176.056 174.900 -0.013 0.000 1.329 58 G CA 0.547 45.630 45.100 -0.028 0.000 0.851 58 G HN 0.231 nan 8.290 nan 0.000 0.671 59 A N -0.274 122.544 122.820 -0.004 0.000 2.168 59 A HA 0.100 4.479 4.320 0.098 0.000 0.215 59 A C 1.576 179.169 177.584 0.015 0.000 1.152 59 A CA 1.106 53.145 52.037 0.004 0.000 0.716 59 A CB -0.288 18.715 19.000 0.004 0.000 0.794 59 A HN 0.325 nan 8.150 nan 0.000 0.465 60 N N -0.022 118.692 118.700 0.024 0.000 2.276 60 N HA 0.253 5.052 4.740 0.098 0.000 0.212 60 N C 0.319 175.860 175.510 0.053 0.000 1.127 60 N CA 0.759 53.836 53.050 0.045 0.000 0.834 60 N CB 0.737 39.264 38.487 0.067 0.000 1.014 60 N HN 0.415 nan 8.380 nan 0.000 0.491 61 G N -1.331 107.482 108.800 0.023 0.000 2.642 61 G HA2 0.625 4.644 3.960 0.098 0.000 0.293 61 G HA3 0.625 4.644 3.960 0.098 0.000 0.293 61 G C -1.082 173.817 174.900 -0.001 0.000 1.341 61 G CA -0.326 44.778 45.100 0.006 0.000 0.916 61 G HN 0.019 nan 8.290 nan 0.000 0.474 62 S N 0.597 116.293 115.700 -0.006 0.000 2.568 62 S HA 0.683 5.212 4.470 0.098 0.000 0.293 62 S C -2.868 171.735 174.600 0.006 0.000 1.089 62 S CA -1.055 57.147 58.200 0.002 0.000 0.945 62 S CB 2.329 65.537 63.200 0.014 0.000 1.077 62 S HN 0.414 nan 8.310 nan 0.000 0.485 63 P HA 0.167 nan 4.420 nan 0.000 0.265 63 P C -1.391 175.943 177.300 0.056 0.000 1.193 63 P CA 0.129 63.236 63.100 0.011 0.000 0.765 63 P CB 0.076 31.770 31.700 -0.011 0.000 0.823 64 Y N 4.219 124.461 120.300 -0.097 0.000 2.346 64 Y HA 0.401 5.012 4.550 0.101 0.000 0.332 64 Y C 0.679 176.524 175.900 -0.091 0.000 0.985 64 Y CA -0.552 57.483 58.100 -0.109 0.000 1.112 64 Y CB 1.109 39.461 38.460 -0.181 0.000 1.170 64 Y HN 0.453 nan 8.280 nan 0.000 0.447 65 R N 2.237 122.420 120.500 -0.529 0.000 3.748 65 R HA -0.312 4.086 4.340 0.098 0.000 0.513 65 R C 0.551 176.752 176.300 -0.165 0.000 0.241 65 R CA 1.594 57.477 56.100 -0.362 0.000 1.601 65 R CB -0.585 29.463 30.300 -0.420 0.000 0.984 65 R HN 0.797 nan 8.270 nan 0.000 0.573 66 E N 0.081 120.211 120.200 -0.117 0.000 2.112 66 E HA -0.083 4.326 4.350 0.098 0.000 0.190 66 E C 1.259 177.828 176.600 -0.051 0.000 0.979 66 E CA 1.654 58.010 56.400 -0.074 0.000 0.814 66 E CB 0.012 29.676 29.700 -0.060 0.000 0.762 66 E HN 0.617 nan 8.360 nan 0.000 0.460 67 N N -1.276 117.399 118.700 -0.042 0.000 2.142 67 N HA 0.215 5.014 4.740 0.098 0.000 0.233 67 N C -0.056 175.443 175.510 -0.019 0.000 1.335 67 N CA -0.245 52.788 53.050 -0.027 0.000 0.837 67 N CB -0.248 38.226 38.487 -0.022 0.000 1.238 67 N HN -0.051 nan 8.380 nan 0.000 0.501 68 L N -0.407 120.813 121.223 -0.005 0.000 2.299 68 L HA 0.694 5.093 4.340 0.098 0.000 0.268 68 L C 0.282 177.153 176.870 0.001 0.000 1.012 68 L CA -1.297 53.544 54.840 0.002 0.000 0.816 68 L CB 1.400 43.494 42.059 0.057 0.000 1.355 68 L HN 0.036 nan 8.230 nan 0.000 0.457 69 R N 0.850 121.311 120.500 -0.066 0.000 2.548 69 R HA 0.507 4.906 4.340 0.098 0.000 0.280 69 R C -1.404 174.775 176.300 -0.202 0.000 1.061 69 R CA -0.585 55.465 56.100 -0.085 0.000 0.915 69 R CB 2.570 32.813 30.300 -0.095 0.000 1.210 69 R HN 0.560 nan 8.270 nan 0.000 0.442 70 M N 2.410 121.897 119.600 -0.189 0.000 2.336 70 M HA 0.302 4.841 4.480 0.098 0.000 0.342 70 M C -0.115 176.116 176.300 -0.115 0.000 1.128 70 M CA -0.391 54.727 55.300 -0.304 0.000 1.016 70 M CB 1.675 34.034 32.600 -0.401 0.000 1.665 70 M HN 0.724 nan 8.290 nan 0.000 0.445 71 S N 3.974 119.642 115.700 -0.054 0.000 2.568 71 S HA 0.152 4.681 4.470 0.098 0.000 0.282 71 S C 0.462 175.185 174.600 0.205 0.000 1.338 71 S CA -0.302 57.968 58.200 0.117 0.000 1.045 71 S CB 0.957 64.314 63.200 0.262 0.000 0.873 71 S HN 0.909 nan 8.310 nan 0.000 0.516 72 K N 1.062 121.561 120.400 0.166 0.000 2.296 72 K HA 0.101 4.480 4.320 0.098 0.000 0.200 72 K C 0.212 176.926 176.600 0.191 0.000 1.048 72 K CA 0.584 56.970 56.287 0.166 0.000 0.966 72 K CB 0.079 32.633 32.500 0.090 0.000 0.754 72 K HN 0.564 nan 8.250 nan 0.000 0.466 73 S N 0.588 116.326 115.700 0.063 0.000 2.634 73 S HA 0.427 4.956 4.470 0.098 0.000 0.296 73 S C -2.693 171.623 174.600 -0.474 0.000 1.104 73 S CA -1.486 56.607 58.200 -0.179 0.000 0.920 73 S CB 2.086 65.183 63.200 -0.171 0.000 1.111 73 S HN -0.150 nan 8.310 nan 0.000 0.493 74 P HA 0.495 nan 4.420 nan 0.000 0.274 74 P C -1.198 175.649 177.300 -0.755 0.000 1.246 74 P CA -0.274 62.247 63.100 -0.965 0.000 0.795 74 P CB 0.316 31.007 31.700 -1.681 0.000 1.006 75 F N -0.965 118.709 119.950 -0.461 0.000 2.588 75 F HA 0.292 4.879 4.527 0.100 0.000 0.314 75 F C 0.499 176.378 175.800 0.131 0.000 1.069 75 F CA -0.795 57.177 58.000 -0.047 0.000 0.931 75 F CB 1.396 40.435 39.000 0.065 0.000 1.260 75 F HN 0.082 nan 8.300 nan 0.000 0.465 76 Q N 2.618 122.734 119.800 0.527 0.000 2.297 76 Q HA 0.430 4.829 4.340 0.098 0.000 0.267 76 Q C -0.430 175.788 176.000 0.363 0.000 1.006 76 Q CA -0.103 55.989 55.803 0.481 0.000 0.896 76 Q CB 1.333 30.325 28.738 0.424 0.000 1.186 76 Q HN 0.576 nan 8.270 nan 0.000 0.392 77 V N -0.128 119.947 119.914 0.269 0.000 3.078 77 V HA 0.803 4.982 4.120 0.098 0.000 0.311 77 V C -0.473 175.721 176.094 0.167 0.000 1.138 77 V CA -0.789 61.568 62.300 0.096 0.000 1.007 77 V CB 2.507 34.433 31.823 0.172 0.000 1.045 77 V HN 0.625 nan 8.190 nan 0.000 0.432 78 T N 1.743 116.393 114.554 0.161 0.000 2.890 78 T HA 0.529 4.938 4.350 0.098 0.000 0.295 78 T C -0.263 174.591 174.700 0.256 0.000 0.993 78 T CA -0.268 61.998 62.100 0.277 0.000 0.979 78 T CB 1.342 70.467 68.868 0.428 0.000 0.967 78 T HN 0.939 nan 8.240 nan 0.000 0.441 79 T N 2.684 117.359 114.554 0.202 0.000 2.799 79 T HA 0.405 4.814 4.350 0.098 0.000 0.286 79 T C -0.067 174.750 174.700 0.195 0.000 0.973 79 T CA -0.367 61.846 62.100 0.188 0.000 1.035 79 T CB 0.252 69.261 68.868 0.234 0.000 0.932 79 T HN 0.676 nan 8.240 nan 0.000 0.469 80 c N 3.204 121.899 118.600 0.158 0.000 2.298 80 c HA 0.715 5.344 4.570 0.098 0.000 0.323 80 c C 0.408 174.669 174.090 0.285 0.000 1.284 80 c CA -0.992 55.450 56.329 0.188 0.000 1.577 80 c CB 0.452 42.962 42.510 -0.001 0.000 2.249 80 c HN 0.728 nan 8.230 nan 0.000 0.497 81 K N 3.051 123.679 120.400 0.380 0.000 2.323 81 K HA 0.306 4.685 4.320 0.098 0.000 0.259 81 K C -0.426 176.381 176.600 0.344 0.000 0.947 81 K CA -0.454 56.034 56.287 0.335 0.000 0.819 81 K CB 0.876 33.492 32.500 0.194 0.000 1.109 81 K HN 0.970 nan 8.250 nan 0.000 0.429 82 H N 2.136 121.276 119.070 0.117 0.000 2.928 82 H HA 0.161 4.776 4.556 0.097 0.000 0.338 82 H C 0.122 175.354 175.328 -0.160 0.000 1.047 82 H CA 0.957 56.828 56.048 -0.295 0.000 1.435 82 H CB 0.720 30.348 29.762 -0.224 0.000 1.428 82 H HN 0.837 nan 8.280 nan 0.000 0.590 83 T N 0.855 115.096 114.554 -0.522 0.000 2.924 83 T HA 0.478 4.887 4.350 0.098 0.000 0.291 83 T C 0.959 175.332 174.700 -0.544 0.000 1.045 83 T CA -0.212 61.643 62.100 -0.409 0.000 1.015 83 T CB 1.798 70.558 68.868 -0.180 0.000 1.103 83 T HN 0.761 nan 8.240 nan 0.000 0.496 84 G N 0.218 108.814 108.800 -0.339 0.000 2.225 84 G HA2 0.077 4.096 3.960 0.098 0.000 0.254 84 G HA3 0.077 4.096 3.960 0.098 0.000 0.254 84 G C 1.299 176.061 174.900 -0.229 0.000 0.988 84 G CA 0.625 45.579 45.100 -0.242 0.000 0.625 84 G HN 2.418 nan 8.290 nan 0.000 0.527 85 G N -1.038 107.548 108.800 -0.356 0.000 2.186 85 G HA2 0.177 4.196 3.960 0.098 0.000 0.266 85 G HA3 0.177 4.196 3.960 0.098 0.000 0.266 85 G C 0.718 175.629 174.900 0.018 0.000 0.982 85 G CA 1.714 46.727 45.100 -0.144 0.000 0.670 85 G HN 2.434 nan 8.290 nan 0.000 0.533 86 S N 0.629 116.369 115.700 0.067 0.000 2.439 86 S HA 0.680 5.209 4.470 0.098 0.000 0.282 86 S C -0.526 174.203 174.600 0.215 0.000 1.170 86 S CA -0.835 57.439 58.200 0.123 0.000 1.054 86 S CB 0.712 63.956 63.200 0.073 0.000 0.956 86 S HN 0.039 nan 8.310 nan 0.000 0.490 87 P HA -0.017 nan 4.420 nan 0.000 0.228 87 P C 0.144 177.434 177.300 -0.017 0.000 1.151 87 P CA 0.326 63.439 63.100 0.021 0.000 0.770 87 P CB 0.239 31.951 31.700 0.020 0.000 0.786 88 R N 0.517 121.024 120.500 0.012 0.000 2.368 88 R HA 0.438 4.836 4.340 0.098 0.000 0.302 88 R C -2.303 174.000 176.300 0.005 0.000 1.002 88 R CA -1.856 54.246 56.100 0.003 0.000 0.929 88 R CB -0.631 29.675 30.300 0.010 0.000 1.073 88 R HN 0.166 nan 8.270 nan 0.000 0.464 89 P HA 0.233 nan 4.420 nan 0.000 0.272 89 P C -2.299 175.009 177.300 0.014 0.000 1.240 89 P CA -1.213 61.891 63.100 0.007 0.000 0.791 89 P CB -0.467 31.236 31.700 0.006 0.000 0.978 90 P HA 0.149 nan 4.420 nan 0.000 0.271 90 P C -0.759 176.563 177.300 0.035 0.000 1.216 90 P CA -0.006 63.111 63.100 0.028 0.000 0.776 90 P CB 0.216 31.932 31.700 0.028 0.000 0.881 91 c N 2.024 120.653 118.600 0.048 0.000 2.255 91 c HA 0.622 5.251 4.570 0.098 0.000 0.326 91 c C 0.786 174.876 174.090 0.001 0.000 1.258 91 c CA -0.280 56.054 56.329 0.008 0.000 1.676 91 c CB -0.248 42.278 42.510 0.026 0.000 2.314 91 c HN 0.717 nan 8.230 nan 0.000 0.509 92 Q N 2.241 122.000 119.800 -0.069 0.000 2.235 92 Q HA 0.692 5.091 4.340 0.098 0.000 0.250 92 Q C -1.427 174.393 176.000 -0.300 0.000 0.909 92 Q CA -0.115 55.643 55.803 -0.074 0.000 0.910 92 Q CB 1.062 29.766 28.738 -0.057 0.000 1.223 92 Q HN 0.807 nan 8.270 nan 0.000 0.432 93 Y N -0.867 119.497 120.300 0.106 0.000 2.524 93 Y HA 0.757 5.366 4.550 0.098 0.000 0.347 93 Y C 0.562 176.512 175.900 0.083 0.000 1.005 93 Y CA -0.498 57.668 58.100 0.110 0.000 1.025 93 Y CB 2.311 40.837 38.460 0.111 0.000 1.275 93 Y HN 0.952 nan 8.280 nan 0.000 0.460 94 R N 0.993 121.631 120.500 0.230 0.000 2.514 94 R HA 0.910 5.309 4.340 0.098 0.000 0.301 94 R C -0.855 175.564 176.300 0.198 0.000 0.962 94 R CA -0.478 55.722 56.100 0.167 0.000 0.882 94 R CB 0.758 31.120 30.300 0.104 0.000 1.143 94 R HN 0.983 nan 8.270 nan 0.000 0.452 95 A N 0.935 123.857 122.820 0.171 0.000 2.303 95 A HA 0.699 5.078 4.320 0.098 0.000 0.317 95 A C -0.230 177.431 177.584 0.129 0.000 1.149 95 A CA -0.424 51.718 52.037 0.175 0.000 0.822 95 A CB 1.013 20.124 19.000 0.185 0.000 1.131 95 A HN 0.831 nan 8.150 nan 0.000 0.493 96 S N 0.764 116.540 115.700 0.127 0.000 2.746 96 S HA 0.577 5.106 4.470 0.098 0.000 0.273 96 S C -0.187 174.456 174.600 0.071 0.000 1.172 96 S CA -0.196 58.052 58.200 0.080 0.000 1.116 96 S CB 1.132 64.370 63.200 0.064 0.000 1.057 96 S HN 1.217 nan 8.310 nan 0.000 0.483 97 A N 2.372 125.230 122.820 0.063 0.000 2.304 97 A HA 0.975 5.354 4.320 0.098 0.000 0.301 97 A C 0.572 178.183 177.584 0.044 0.000 1.132 97 A CA -0.288 51.791 52.037 0.071 0.000 0.819 97 A CB 0.792 19.829 19.000 0.061 0.000 1.094 97 A HN 0.973 nan 8.150 nan 0.000 0.492 98 G N -0.874 107.965 108.800 0.066 0.000 2.548 98 G HA2 0.501 4.520 3.960 0.098 0.000 0.301 98 G HA3 0.501 4.520 3.960 0.098 0.000 0.301 98 G C -1.885 173.126 174.900 0.184 0.000 1.349 98 G CA -0.450 44.693 45.100 0.071 0.000 0.792 98 G HN 1.049 nan 8.290 nan 0.000 0.481 99 F N 1.477 121.428 119.950 0.002 0.000 2.532 99 F HA 0.753 5.292 4.527 0.019 0.000 0.365 99 F C 0.023 175.839 175.800 0.027 0.000 1.112 99 F CA -0.911 57.108 58.000 0.031 0.000 1.082 99 F CB 0.807 39.815 39.000 0.014 0.000 1.319 99 F HN 0.397 nan 8.300 nan 0.000 0.457 100 R N 3.540 123.937 120.500 -0.171 0.000 2.771 100 R HA 0.373 4.772 4.340 0.098 0.000 0.274 100 R C -0.798 175.506 176.300 0.007 0.000 0.987 100 R CA -1.134 54.930 56.100 -0.060 0.000 0.908 100 R CB 1.993 32.241 30.300 -0.087 0.000 1.213 100 R HN 0.538 nan 8.270 nan 0.000 0.468 101 H N 0.760 119.921 119.070 0.151 0.000 2.690 101 H HA 0.230 4.838 4.556 0.086 0.000 0.365 101 H C 0.173 175.701 175.328 0.333 0.000 1.142 101 H CA 0.015 56.189 56.048 0.209 0.000 1.417 101 H CB 1.437 31.293 29.762 0.157 0.000 1.446 101 H HN 0.295 nan 8.280 nan 0.000 0.599 102 V N -0.027 120.007 119.914 0.200 0.000 2.864 102 V HA 0.579 4.758 4.120 0.098 0.000 0.314 102 V C -0.280 175.525 176.094 -0.482 0.000 1.073 102 V CA -0.888 61.368 62.300 -0.073 0.000 0.956 102 V CB 1.956 33.743 31.823 -0.060 0.000 1.023 102 V HN 0.395 nan 8.190 nan 0.000 0.435 103 V N 4.786 124.203 119.914 -0.828 0.000 2.487 103 V HA 0.656 4.835 4.120 0.098 0.000 0.298 103 V C -0.056 175.595 176.094 -0.738 0.000 1.028 103 V CA -0.217 61.572 62.300 -0.852 0.000 0.860 103 V CB 1.283 32.404 31.823 -1.169 0.000 0.991 103 V HN 1.038 nan 8.190 nan 0.000 0.427 104 I N 1.788 122.077 120.570 -0.467 0.000 3.239 104 I HA 1.046 5.275 4.170 0.098 0.000 0.314 104 I C -0.316 175.689 176.117 -0.187 0.000 1.126 104 I CA -1.124 59.990 61.300 -0.310 0.000 0.973 104 I CB 2.411 40.267 38.000 -0.241 0.000 1.252 104 I HN 0.571 nan 8.210 nan 0.000 0.463 105 A N 1.674 124.436 122.820 -0.097 0.000 2.337 105 A HA 0.778 5.157 4.320 0.098 0.000 0.329 105 A C -0.856 176.662 177.584 -0.110 0.000 1.146 105 A CA -0.450 51.554 52.037 -0.054 0.000 0.800 105 A CB 1.042 20.078 19.000 0.060 0.000 1.220 105 A HN 0.827 nan 8.150 nan 0.000 0.472 106 c N 0.751 119.288 118.600 -0.105 0.000 2.493 106 c HA 0.955 5.584 4.570 0.098 0.000 0.326 106 c C 0.444 174.478 174.090 -0.092 0.000 1.200 106 c CA 0.146 56.395 56.329 -0.134 0.000 1.739 106 c CB 1.113 43.543 42.510 -0.133 0.000 2.300 106 c HN 1.100 nan 8.230 nan 0.000 0.500 107 E N 0.821 120.957 120.200 -0.106 0.000 2.290 107 E HA 0.552 4.960 4.350 0.098 0.000 0.274 107 E C -0.024 176.519 176.600 -0.095 0.000 0.889 107 E CA -0.472 55.883 56.400 -0.076 0.000 0.760 107 E CB 1.055 30.725 29.700 -0.051 0.000 1.206 107 E HN 0.836 nan 8.360 nan 0.000 0.419 108 N N 0.495 119.148 118.700 -0.079 0.000 2.721 108 N HA -0.191 4.608 4.740 0.098 0.000 0.249 108 N C 1.118 176.556 175.510 -0.120 0.000 1.072 108 N CA 2.740 55.738 53.050 -0.086 0.000 0.710 108 N CB -1.457 36.982 38.487 -0.079 0.000 0.993 108 N HN 2.140 nan 8.380 nan 0.000 0.547 109 G N -2.210 106.517 108.800 -0.121 0.000 2.162 109 G HA2 -0.284 3.735 3.960 0.098 0.000 0.260 109 G HA3 -0.284 3.735 3.960 0.098 0.000 0.260 109 G C -0.088 174.689 174.900 -0.204 0.000 0.976 109 G CA 0.617 45.633 45.100 -0.141 0.000 0.655 109 G HN 0.505 nan 8.290 nan 0.000 0.533 110 L N 1.090 122.166 121.223 -0.244 0.000 2.381 110 L HA 0.532 4.931 4.340 0.098 0.000 0.268 110 L C -2.146 174.548 176.870 -0.293 0.000 0.997 110 L CA -2.651 51.973 54.840 -0.360 0.000 0.818 110 L CB 2.586 44.337 42.059 -0.513 0.000 1.310 110 L HN -0.162 nan 8.230 nan 0.000 0.416 111 P HA 0.027 nan 4.420 nan 0.000 0.271 111 P C 0.175 177.146 177.300 -0.548 0.000 1.220 111 P CA -0.001 62.732 63.100 -0.612 0.000 0.768 111 P CB 1.284 32.307 31.700 -1.128 0.000 0.848 112 V N -0.592 119.077 119.914 -0.408 0.000 3.382 112 V HA 0.413 4.591 4.120 0.098 0.000 0.296 112 V C -0.044 175.838 176.094 -0.354 0.000 1.529 112 V CA 0.328 62.461 62.300 -0.278 0.000 1.048 112 V CB -0.500 31.152 31.823 -0.285 0.000 0.878 112 V HN 0.499 nan 8.190 nan 0.000 0.442 113 H N -0.146 119.023 119.070 0.165 0.000 3.085 113 H HA 0.513 5.128 4.556 0.097 0.000 0.356 113 H C -2.029 173.435 175.328 0.226 0.000 1.178 113 H CA -0.726 55.465 56.048 0.238 0.000 1.214 113 H CB 2.182 31.997 29.762 0.088 0.000 1.881 113 H HN 0.255 nan 8.280 nan 0.000 0.538 114 F N 1.951 121.976 119.950 0.124 0.000 2.436 114 F HA 0.194 4.778 4.527 0.094 0.000 0.340 114 F C 0.127 175.838 175.800 -0.147 0.000 1.113 114 F CA -0.629 57.273 58.000 -0.163 0.000 1.022 114 F CB 1.033 39.559 39.000 -0.791 0.000 1.128 114 F HN 0.384 nan 8.300 nan 0.000 0.466 115 D N 5.163 125.222 120.400 -0.568 0.000 2.441 115 D HA 0.085 4.784 4.640 0.098 0.000 0.221 115 D C 0.704 176.842 176.300 -0.270 0.000 1.156 115 D CA 0.083 53.896 54.000 -0.312 0.000 0.896 115 D CB 0.668 41.268 40.800 -0.333 0.000 1.028 115 D HN 0.535 nan 8.370 nan 0.000 0.509 116 E N 1.623 121.836 120.200 0.022 0.000 2.338 116 E HA -0.073 4.336 4.350 0.098 0.000 0.197 116 E C 1.300 177.914 176.600 0.024 0.000 1.007 116 E CA 0.387 56.842 56.400 0.092 0.000 0.849 116 E CB 0.139 29.931 29.700 0.152 0.000 0.774 116 E HN 0.373 nan 8.360 nan 0.000 0.506 117 S N 0.650 116.362 115.700 0.019 0.000 2.489 117 S HA -0.043 4.486 4.470 0.098 0.000 0.228 117 S C 1.409 176.060 174.600 0.085 0.000 0.995 117 S CA 0.021 58.257 58.200 0.059 0.000 0.934 117 S CB -0.229 63.006 63.200 0.059 0.000 0.771 117 S HN 0.253 nan 8.310 nan 0.000 0.522 118 F N 2.065 121.922 119.950 -0.154 0.000 2.216 118 F HA 0.084 4.666 4.527 0.092 0.000 0.300 118 F C 0.412 176.255 175.800 0.072 0.000 1.085 118 F CA 0.489 58.411 58.000 -0.131 0.000 1.326 118 F CB -0.165 38.624 39.000 -0.352 0.000 1.027 118 F HN 0.007 nan 8.300 nan 0.000 0.497 119 F N 0.000 119.943 119.950 -0.011 0.000 2.286 119 F HA 0.000 4.591 4.527 0.107 0.000 0.279 119 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 119 F CB 0.000 39.041 39.000 0.068 0.000 1.145 119 F HN 0.000 nan 8.300 nan 0.000 0.574