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 2dtt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHAVKVG DHWEDVHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.819 122.235 120.400 0.027 0.000 2.207 2 K HA 0.752 5.087 4.320 0.025 0.000 0.255 2 K C -1.046 175.575 176.600 0.035 0.000 0.941 2 K CA -0.252 56.055 56.287 0.033 0.000 0.825 2 K CB 2.116 34.638 32.500 0.037 0.000 1.119 2 K HN 0.600 nan 8.250 nan 0.000 0.430 3 S N 2.341 118.064 115.700 0.039 0.000 2.521 3 S HA 0.773 5.258 4.470 0.025 0.000 0.295 3 S C -0.745 173.886 174.600 0.052 0.000 1.098 3 S CA -1.092 57.133 58.200 0.042 0.000 0.999 3 S CB 1.677 64.898 63.200 0.034 0.000 1.034 3 S HN 0.526 nan 8.310 nan 0.000 0.483 4 R N 1.026 121.564 120.500 0.063 0.000 2.740 4 R HA 0.660 5.015 4.340 0.025 0.000 0.273 4 R C -0.739 175.623 176.300 0.103 0.000 0.998 4 R CA -0.809 55.336 56.100 0.075 0.000 0.900 4 R CB 1.676 32.023 30.300 0.079 0.000 1.223 4 R HN 0.877 nan 8.270 nan 0.000 0.466 5 I N -0.837 119.805 120.570 0.120 0.000 2.525 5 I HA 0.622 4.807 4.170 0.025 0.000 0.301 5 I C -0.656 175.592 176.117 0.218 0.000 0.992 5 I CA -0.774 60.652 61.300 0.211 0.000 1.162 5 I CB 1.401 39.514 38.000 0.187 0.000 1.332 5 I HN 0.423 nan 8.210 nan 0.000 0.458 6 I N 5.927 126.653 120.570 0.260 0.000 2.465 6 I HA 0.458 4.643 4.170 0.025 0.000 0.291 6 I C -0.575 175.617 176.117 0.125 0.000 1.014 6 I CA -1.081 60.317 61.300 0.164 0.000 1.093 6 I CB 2.191 40.262 38.000 0.119 0.000 1.267 6 I HN 0.543 nan 8.210 nan 0.000 0.431 7 V N 3.133 123.114 119.914 0.111 0.000 2.487 7 V HA 0.642 4.777 4.120 0.025 0.000 0.298 7 V C -0.458 175.686 176.094 0.082 0.000 1.028 7 V CA -0.718 61.623 62.300 0.069 0.000 0.860 7 V CB 1.597 33.479 31.823 0.098 0.000 0.991 7 V HN 0.712 nan 8.190 nan 0.000 0.427 8 R N 2.324 122.859 120.500 0.058 0.000 2.532 8 R HA 0.835 5.190 4.340 0.025 0.000 0.295 8 R C -0.347 176.025 176.300 0.120 0.000 0.968 8 R CA -0.309 55.853 56.100 0.103 0.000 0.916 8 R CB 2.139 32.482 30.300 0.071 0.000 1.124 8 R HN 0.976 nan 8.270 nan 0.000 0.463 9 T N 0.021 114.684 114.554 0.180 0.000 2.762 9 T HA 0.534 4.899 4.350 0.025 0.000 0.301 9 T C -1.505 173.335 174.700 0.234 0.000 1.299 9 T CA -0.540 61.673 62.100 0.188 0.000 1.005 9 T CB 1.500 70.473 68.868 0.174 0.000 1.377 9 T HN 0.682 nan 8.240 nan 0.000 0.504 10 S N 0.988 116.804 115.700 0.194 0.000 2.607 10 S HA 0.940 5.425 4.470 0.025 0.000 0.273 10 S C -1.461 173.216 174.600 0.129 0.000 1.148 10 S CA -0.853 57.379 58.200 0.053 0.000 0.833 10 S CB 1.721 64.880 63.200 -0.068 0.000 1.130 10 S HN 1.172 nan 8.310 nan 0.000 0.470 11 F N -1.406 118.518 119.950 -0.043 0.000 2.693 11 F HA 0.771 5.312 4.527 0.024 0.000 0.309 11 F C -1.675 174.114 175.800 -0.018 0.000 1.129 11 F CA -0.985 56.977 58.000 -0.064 0.000 0.948 11 F CB 0.603 39.566 39.000 -0.061 0.000 1.315 11 F HN 0.486 nan 8.300 nan 0.000 0.447 12 D N 1.168 121.652 120.400 0.140 0.000 2.272 12 D HA 0.765 5.420 4.640 0.025 0.000 0.247 12 D C -0.807 175.677 176.300 0.307 0.000 0.990 12 D CA -0.329 53.758 54.000 0.144 0.000 0.931 12 D CB 1.985 42.850 40.800 0.108 0.000 1.195 12 D HN 1.042 nan 8.370 nan 0.000 0.477 13 A N -0.230 122.789 122.820 0.332 0.000 2.586 13 A HA 0.628 4.963 4.320 0.025 0.000 0.296 13 A C -1.678 176.091 177.584 0.309 0.000 1.040 13 A CA -0.570 51.661 52.037 0.323 0.000 0.701 13 A CB 1.036 20.254 19.000 0.364 0.000 1.277 13 A HN 0.628 nan 8.150 nan 0.000 0.413 14 A N 1.757 124.706 122.820 0.215 0.000 2.320 14 A HA 1.058 5.393 4.320 0.025 0.000 0.334 14 A C -0.357 177.384 177.584 0.261 0.000 1.147 14 A CA 0.125 52.268 52.037 0.177 0.000 0.820 14 A CB 0.834 19.879 19.000 0.076 0.000 1.218 14 A HN 2.479 nan 8.150 nan 0.000 0.482 15 H N -1.567 117.478 119.070 -0.041 0.000 2.969 15 H HA 0.691 5.263 4.556 0.025 0.000 0.304 15 H C -1.532 173.781 175.328 -0.025 0.000 1.400 15 H CA -0.352 55.690 56.048 -0.010 0.000 1.182 15 H CB 0.820 30.626 29.762 0.073 0.000 1.865 15 H HN 1.324 nan 8.280 nan 0.000 0.512 16 A N 1.605 124.369 122.820 -0.093 0.000 2.374 16 A HA 0.619 4.954 4.320 0.025 0.000 0.305 16 A C -0.354 177.399 177.584 0.282 0.000 1.053 16 A CA -0.240 51.814 52.037 0.029 0.000 0.726 16 A CB 1.371 20.445 19.000 0.122 0.000 1.229 16 A HN 0.710 nan 8.150 nan 0.000 0.431 17 V N 0.587 120.638 119.914 0.229 0.000 2.834 17 V HA 0.391 4.526 4.120 0.025 0.000 0.301 17 V C 0.632 176.807 176.094 0.136 0.000 1.066 17 V CA -0.893 61.554 62.300 0.246 0.000 1.052 17 V CB 0.943 32.845 31.823 0.130 0.000 1.021 17 V HN 0.907 nan 8.190 nan 0.000 0.480 18 K N 2.277 122.587 120.400 -0.150 0.000 2.315 18 K HA 0.324 4.659 4.320 0.025 0.000 0.291 18 K C -0.581 175.788 176.600 -0.384 0.000 1.074 18 K CA -0.258 55.614 56.287 -0.691 0.000 0.936 18 K CB 1.076 33.132 32.500 -0.740 0.000 1.049 18 K HN 0.645 nan 8.250 nan 0.000 0.471 19 V N 5.924 125.587 119.914 -0.418 0.000 2.219 19 V HA 0.392 4.527 4.120 0.025 0.000 0.267 19 V C 0.377 176.401 176.094 -0.118 0.000 1.266 19 V CA 0.974 63.125 62.300 -0.249 0.000 1.270 19 V CB -0.572 31.091 31.823 -0.267 0.000 1.356 19 V HN 1.185 nan 8.190 nan 0.000 0.490 20 G N 4.411 113.142 108.800 -0.115 0.000 3.035 20 G HA2 -0.256 3.719 3.960 0.025 0.000 0.242 20 G HA3 -0.256 3.719 3.960 0.025 0.000 0.242 20 G C 0.387 175.243 174.900 -0.075 0.000 1.524 20 G CA 0.409 45.494 45.100 -0.026 0.000 1.038 20 G HN 0.597 nan 8.290 nan 0.000 0.561 21 D N 0.442 120.857 120.400 0.025 0.000 2.407 21 D HA 0.211 4.866 4.640 0.025 0.000 0.208 21 D C 1.097 177.391 176.300 -0.009 0.000 1.083 21 D CA 1.231 55.214 54.000 -0.029 0.000 0.844 21 D CB 0.119 40.916 40.800 -0.004 0.000 0.967 21 D HN 0.710 nan 8.370 nan 0.000 0.506 22 H N -2.592 116.347 119.070 -0.218 0.000 3.315 22 H HA 0.575 5.146 4.556 0.025 0.000 0.280 22 H C -0.925 174.159 175.328 -0.407 0.000 1.664 22 H CA -0.883 55.081 56.048 -0.141 0.000 1.531 22 H CB -0.462 29.318 29.762 0.031 0.000 1.673 22 H HN -0.130 nan 8.280 nan 0.000 0.857 23 W N -0.646 120.496 121.300 -0.264 0.000 3.033 23 W HA 0.455 5.130 4.660 0.024 0.000 0.336 23 W C 0.044 176.385 176.519 -0.297 0.000 1.173 23 W CA -0.646 56.542 57.345 -0.262 0.000 1.185 23 W CB 1.442 30.857 29.460 -0.075 0.000 1.425 23 W HN 0.654 nan 8.180 nan 0.000 0.536 24 E N 0.896 121.102 120.200 0.010 0.000 2.385 24 E HA 0.127 4.492 4.350 0.025 0.000 0.254 24 E C -0.173 176.478 176.600 0.086 0.000 1.228 24 E CA -0.258 56.142 56.400 0.000 0.000 0.956 24 E CB 0.509 30.200 29.700 -0.015 0.000 1.116 24 E HN 0.276 nan 8.360 nan 0.000 0.507 25 D N 0.591 121.023 120.400 0.052 0.000 2.455 25 D HA -0.008 4.647 4.640 0.025 0.000 0.241 25 D C -0.314 176.090 176.300 0.174 0.000 1.138 25 D CA 0.055 54.098 54.000 0.071 0.000 0.877 25 D CB 1.038 41.850 40.800 0.020 0.000 1.187 25 D HN 0.177 nan 8.370 nan 0.000 0.451 26 V N 4.857 124.853 119.914 0.137 0.000 2.655 26 V HA 0.077 4.212 4.120 0.025 0.000 0.300 26 V C -0.337 175.875 176.094 0.198 0.000 1.044 26 V CA 0.293 62.672 62.300 0.132 0.000 1.095 26 V CB 0.445 32.288 31.823 0.034 0.000 0.952 26 V HN 0.680 nan 8.190 nan 0.000 0.485 27 H N 3.894 122.924 119.070 -0.066 0.000 3.046 27 H HA 0.655 5.226 4.556 0.025 0.000 0.361 27 H C -0.267 174.967 175.328 -0.156 0.000 1.235 27 H CA -0.517 55.459 56.048 -0.121 0.000 1.146 27 H CB 1.483 31.154 29.762 -0.152 0.000 1.859 27 H HN 0.785 nan 8.280 nan 0.000 0.548 28 G N 0.364 109.022 108.800 -0.237 0.000 2.434 28 G HA2 0.551 4.526 3.960 0.025 0.000 0.330 28 G HA3 0.551 4.526 3.960 0.025 0.000 0.330 28 G C -1.328 173.234 174.900 -0.564 0.000 1.155 28 G CA -0.429 44.525 45.100 -0.243 0.000 0.917 28 G HN 0.729 nan 8.290 nan 0.000 0.493 29 H N -1.695 117.327 119.070 -0.081 0.000 3.017 29 H HA 0.465 5.036 4.556 0.026 0.000 0.346 29 H C -0.754 174.359 175.328 -0.357 0.000 1.286 29 H CA -0.618 55.269 56.048 -0.268 0.000 1.120 29 H CB 2.083 31.521 29.762 -0.540 0.000 1.860 29 H HN 0.486 nan 8.280 nan 0.000 0.542 30 T N 2.257 116.632 114.554 -0.298 0.000 2.749 30 T HA 0.321 4.686 4.350 0.025 0.000 0.287 30 T C -0.708 173.488 174.700 -0.840 0.000 0.970 30 T CA -0.429 61.379 62.100 -0.486 0.000 0.980 30 T CB -0.129 68.434 68.868 -0.508 0.000 0.924 30 T HN 0.165 nan 8.240 nan 0.000 0.456 31 F N 2.816 122.261 119.950 -0.842 0.000 2.394 31 F HA 0.531 5.072 4.527 0.025 0.000 0.340 31 F C -0.077 175.178 175.800 -0.908 0.000 1.105 31 F CA -0.981 56.499 58.000 -0.867 0.000 1.124 31 F CB 0.771 39.004 39.000 -1.277 0.000 1.145 31 F HN 0.452 nan 8.300 nan 0.000 0.505 32 F N 4.337 124.305 119.950 0.031 0.000 2.426 32 F HA 0.472 5.014 4.527 0.024 0.000 0.348 32 F C -0.461 175.478 175.800 0.232 0.000 1.124 32 F CA -0.917 57.143 58.000 0.100 0.000 1.008 32 F CB 1.392 40.446 39.000 0.089 0.000 1.139 32 F HN 0.154 nan 8.300 nan 0.000 0.452 33 L N 3.934 125.367 121.223 0.350 0.000 2.313 33 L HA 0.524 4.879 4.340 0.025 0.000 0.283 33 L C -0.588 176.454 176.870 0.287 0.000 1.013 33 L CA -0.331 54.703 54.840 0.324 0.000 0.816 33 L CB 1.478 43.737 42.059 0.333 0.000 1.236 33 L HN 0.671 nan 8.230 nan 0.000 0.419 34 E N 4.114 124.476 120.200 0.270 0.000 2.176 34 E HA 0.603 4.968 4.350 0.025 0.000 0.267 34 E C -1.856 174.849 176.600 0.175 0.000 0.893 34 E CA -0.738 55.792 56.400 0.217 0.000 0.761 34 E CB 1.793 31.640 29.700 0.245 0.000 1.133 34 E HN 0.528 nan 8.360 nan 0.000 0.409 35 V N 2.981 122.983 119.914 0.147 0.000 2.444 35 V HA 0.634 4.769 4.120 0.025 0.000 0.294 35 V C -0.432 175.734 176.094 0.120 0.000 1.022 35 V CA -0.720 61.657 62.300 0.128 0.000 0.850 35 V CB 1.386 33.269 31.823 0.100 0.000 0.992 35 V HN 0.773 nan 8.190 nan 0.000 0.426 36 A N 6.564 129.457 122.820 0.122 0.000 2.287 36 A HA 0.870 5.205 4.320 0.025 0.000 0.317 36 A C -0.801 176.836 177.584 0.089 0.000 1.220 36 A CA -0.459 51.646 52.037 0.113 0.000 0.835 36 A CB 0.589 19.660 19.000 0.118 0.000 1.180 36 A HN 0.594 nan 8.150 nan 0.000 0.500 37 I N 1.851 122.464 120.570 0.071 0.000 2.404 37 I HA 0.380 4.565 4.170 0.025 0.000 0.293 37 I C 0.208 176.345 176.117 0.035 0.000 0.992 37 I CA -0.289 61.028 61.300 0.028 0.000 1.149 37 I CB 1.539 39.538 38.000 -0.003 0.000 1.315 37 I HN 0.854 nan 8.210 nan 0.000 0.446 38 E N 3.876 124.089 120.200 0.021 0.000 2.179 38 E HA 0.710 5.075 4.350 0.025 0.000 0.275 38 E C -0.503 176.110 176.600 0.022 0.000 0.945 38 E CA -0.506 55.913 56.400 0.032 0.000 0.792 38 E CB 1.977 31.703 29.700 0.043 0.000 1.125 38 E HN 0.872 nan 8.360 nan 0.000 0.397 39 G N 2.765 111.592 108.800 0.045 0.000 2.550 39 G HA2 0.180 4.155 3.960 0.025 0.000 0.293 39 G HA3 0.180 4.155 3.960 0.025 0.000 0.293 39 G C -1.270 173.676 174.900 0.078 0.000 1.402 39 G CA -0.728 44.415 45.100 0.071 0.000 0.784 39 G HN 0.437 nan 8.290 nan 0.000 0.482 40 E N -0.220 120.036 120.200 0.093 0.000 2.343 40 E HA 0.350 4.715 4.350 0.025 0.000 0.269 40 E C -0.049 176.588 176.600 0.063 0.000 1.047 40 E CA -0.408 56.031 56.400 0.065 0.000 0.874 40 E CB 1.960 31.691 29.700 0.053 0.000 1.033 40 E HN 0.354 nan 8.360 nan 0.000 0.409 41 I N 2.549 123.142 120.570 0.038 0.000 2.294 41 I HA 0.092 4.277 4.170 0.025 0.000 0.295 41 I C 0.328 176.458 176.117 0.021 0.000 1.098 41 I CA -0.089 61.227 61.300 0.027 0.000 1.277 41 I CB 0.230 38.232 38.000 0.004 0.000 1.434 41 I HN 0.029 nan 8.210 nan 0.000 0.498 42 K N 5.155 125.575 120.400 0.033 0.000 2.358 42 K HA 0.373 4.708 4.320 0.025 0.000 0.260 42 K C -0.104 176.527 176.600 0.051 0.000 0.956 42 K CA -0.487 55.811 56.287 0.019 0.000 0.834 42 K CB 0.847 33.339 32.500 -0.013 0.000 1.102 42 K HN 0.400 nan 8.250 nan 0.000 0.431 43 N N 2.547 121.268 118.700 0.034 0.000 2.747 43 N HA -0.203 4.552 4.740 0.025 0.000 0.249 43 N C 0.500 176.043 175.510 0.056 0.000 1.107 43 N CA 1.491 54.576 53.050 0.058 0.000 0.707 43 N CB -1.410 37.131 38.487 0.090 0.000 1.054 43 N HN 1.005 nan 8.380 nan 0.000 0.555 44 G N -2.880 105.890 108.800 -0.050 0.000 2.199 44 G HA2 -0.346 3.629 3.960 0.025 0.000 0.254 44 G HA3 -0.346 3.629 3.960 0.025 0.000 0.254 44 G C -0.251 174.411 174.900 -0.396 0.000 0.982 44 G CA 0.628 45.577 45.100 -0.251 0.000 0.632 44 G HN 0.477 nan 8.290 nan 0.000 0.529 45 Y N -1.787 118.478 120.300 -0.059 0.000 2.545 45 Y HA 0.652 5.217 4.550 0.024 0.000 0.348 45 Y C 0.972 176.845 175.900 -0.046 0.000 1.002 45 Y CA -0.641 57.410 58.100 -0.081 0.000 1.039 45 Y CB 1.857 40.258 38.460 -0.097 0.000 1.271 45 Y HN -0.066 nan 8.280 nan 0.000 0.467 46 V N 0.903 120.894 119.914 0.128 0.000 2.581 46 V HA 0.194 4.329 4.120 0.025 0.000 0.240 46 V C 0.030 176.240 176.094 0.193 0.000 1.054 46 V CA 0.839 63.214 62.300 0.125 0.000 1.076 46 V CB 0.343 32.211 31.823 0.074 0.000 0.748 46 V HN 0.793 nan 8.190 nan 0.000 0.474 47 M N -0.535 119.133 119.600 0.113 0.000 2.449 47 M HA 0.294 4.789 4.480 0.025 0.000 0.291 47 M C -1.951 174.334 176.300 -0.025 0.000 1.148 47 M CA -0.503 54.861 55.300 0.105 0.000 0.925 47 M CB 1.989 34.638 32.600 0.082 0.000 1.767 47 M HN 0.117 nan 8.290 nan 0.000 0.503 48 D N 2.600 122.973 120.400 -0.046 0.000 2.493 48 D HA 0.012 4.667 4.640 0.025 0.000 0.240 48 D C 0.478 176.789 176.300 0.019 0.000 1.142 48 D CA 0.629 54.579 54.000 -0.083 0.000 0.872 48 D CB 0.625 41.380 40.800 -0.075 0.000 1.173 48 D HN 0.446 nan 8.370 nan 0.000 0.467 49 F N 2.733 122.730 119.950 0.079 0.000 2.046 49 F HA -0.218 4.323 4.527 0.024 0.000 0.297 49 F C 2.165 177.993 175.800 0.047 0.000 1.123 49 F CA 0.581 58.621 58.000 0.067 0.000 1.199 49 F CB -0.777 38.267 39.000 0.073 0.000 0.972 49 F HN 0.396 nan 8.300 nan 0.000 0.474 50 L N 0.402 121.776 121.223 0.251 0.000 2.079 50 L HA -0.206 4.149 4.340 0.025 0.000 0.210 50 L C 2.302 179.229 176.870 0.095 0.000 1.081 50 L CA 1.847 56.772 54.840 0.142 0.000 0.752 50 L CB -0.965 41.157 42.059 0.105 0.000 0.896 50 L HN 0.280 nan 8.230 nan 0.000 0.433 51 E N -0.936 119.309 120.200 0.075 0.000 2.058 51 E HA -0.282 4.083 4.350 0.025 0.000 0.194 51 E C 2.180 178.806 176.600 0.043 0.000 0.997 51 E CA 1.629 58.055 56.400 0.044 0.000 0.801 51 E CB -0.243 29.475 29.700 0.030 0.000 0.746 51 E HN 0.435 nan 8.360 nan 0.000 0.450 52 L N 1.343 122.606 121.223 0.067 0.000 2.056 52 L HA -0.132 4.223 4.340 0.025 0.000 0.207 52 L C 2.486 179.393 176.870 0.062 0.000 1.078 52 L CA 1.873 56.747 54.840 0.057 0.000 0.749 52 L CB -0.576 41.539 42.059 0.093 0.000 0.901 52 L HN 0.019 nan 8.230 nan 0.000 0.433 53 R N -0.299 120.254 120.500 0.090 0.000 2.083 53 R HA -0.208 4.147 4.340 0.025 0.000 0.237 53 R C 2.323 178.655 176.300 0.054 0.000 1.137 53 R CA 1.940 58.086 56.100 0.077 0.000 0.951 53 R CB -0.174 30.176 30.300 0.084 0.000 0.851 53 R HN 0.363 nan 8.270 nan 0.000 0.434 54 K N 0.159 120.587 120.400 0.046 0.000 2.063 54 K HA -0.150 4.185 4.320 0.025 0.000 0.208 54 K C 2.128 178.737 176.600 0.015 0.000 1.048 54 K CA 1.866 58.172 56.287 0.031 0.000 0.928 54 K CB -0.195 32.321 32.500 0.026 0.000 0.713 54 K HN 0.254 nan 8.250 nan 0.000 0.442 55 I N 0.547 121.120 120.570 0.005 0.000 2.142 55 I HA -0.289 3.896 4.170 0.025 0.000 0.240 55 I C 2.186 178.289 176.117 -0.024 0.000 1.078 55 I CA 1.177 62.465 61.300 -0.019 0.000 1.343 55 I CB -0.263 37.716 38.000 -0.035 0.000 1.046 55 I HN -0.043 nan 8.210 nan 0.000 0.405 56 V N 0.362 120.273 119.914 -0.004 0.000 2.343 56 V HA -0.271 3.864 4.120 0.025 0.000 0.247 56 V C 2.206 178.309 176.094 0.015 0.000 1.051 56 V CA 1.835 64.137 62.300 0.004 0.000 1.036 56 V CB -0.666 31.182 31.823 0.041 0.000 0.654 56 V HN 0.415 nan 8.190 nan 0.000 0.451 57 E N -0.479 119.739 120.200 0.030 0.000 2.347 57 E HA -0.160 4.205 4.350 0.025 0.000 0.196 57 E C 2.174 178.781 176.600 0.012 0.000 1.008 57 E CA 0.549 56.970 56.400 0.034 0.000 0.852 57 E CB 0.021 29.751 29.700 0.050 0.000 0.783 57 E HN 0.659 nan 8.360 nan 0.000 0.505 58 E N 0.039 120.240 120.200 0.001 0.000 2.208 58 E HA -0.104 4.261 4.350 0.025 0.000 0.193 58 E C 1.784 178.378 176.600 -0.010 0.000 0.988 58 E CA 0.554 56.951 56.400 -0.004 0.000 0.828 58 E CB 0.208 29.901 29.700 -0.011 0.000 0.763 58 E HN 0.283 nan 8.360 nan 0.000 0.478 59 I N 0.606 121.160 120.570 -0.027 0.000 2.296 59 I HA -0.189 3.996 4.170 0.025 0.000 0.242 59 I C 2.632 178.749 176.117 0.000 0.000 1.087 59 I CA 1.369 62.652 61.300 -0.029 0.000 1.393 59 I CB -0.481 37.441 38.000 -0.131 0.000 1.093 59 I HN 0.173 nan 8.210 nan 0.000 0.421 60 T N -0.875 113.636 114.554 -0.073 0.000 2.929 60 T HA -0.230 4.135 4.350 0.025 0.000 0.271 60 T C 1.774 176.316 174.700 -0.263 0.000 1.085 60 T CA 1.254 63.192 62.100 -0.270 0.000 1.125 60 T CB -0.397 68.374 68.868 -0.161 0.000 0.874 60 T HN 0.306 nan 8.240 nan 0.000 0.494 61 K N 1.442 121.783 120.400 -0.099 0.000 2.209 61 K HA -0.119 4.216 4.320 0.025 0.000 0.204 61 K C 2.080 178.637 176.600 -0.070 0.000 1.048 61 K CA 1.350 57.600 56.287 -0.062 0.000 0.940 61 K CB -0.123 32.371 32.500 -0.010 0.000 0.729 61 K HN 0.513 nan 8.250 nan 0.000 0.451 62 E N 0.157 120.324 120.200 -0.056 0.000 2.358 62 E HA -0.088 4.277 4.350 0.025 0.000 0.195 62 E C 1.623 178.127 176.600 -0.159 0.000 1.010 62 E CA 0.634 57.000 56.400 -0.057 0.000 0.856 62 E CB 0.175 29.904 29.700 0.049 0.000 0.795 62 E HN 0.392 nan 8.360 nan 0.000 0.504 63 L N 0.195 121.267 121.223 -0.252 0.000 2.537 63 L HA 0.135 4.490 4.340 0.025 0.000 0.224 63 L C 0.825 177.556 176.870 -0.230 0.000 1.065 63 L CA -0.307 54.338 54.840 -0.325 0.000 0.860 63 L CB 0.169 41.876 42.059 -0.587 0.000 1.086 63 L HN -0.084 nan 8.230 nan 0.000 0.482 64 D N 0.652 120.899 120.400 -0.255 0.000 2.531 64 D HA -0.080 4.575 4.640 0.025 0.000 0.239 64 D C 0.565 176.768 176.300 -0.163 0.000 1.144 64 D CA 0.743 54.612 54.000 -0.218 0.000 0.869 64 D CB 0.187 40.816 40.800 -0.286 0.000 1.160 64 D HN 0.190 nan 8.370 nan 0.000 0.484 65 H N 1.486 120.624 119.070 0.114 0.000 2.958 65 H HA -0.184 4.387 4.556 0.026 0.000 0.274 65 H C 0.108 175.462 175.328 0.043 0.000 1.184 65 H CA 0.752 56.844 56.048 0.073 0.000 1.143 65 H CB -1.076 28.714 29.762 0.048 0.000 1.297 65 H HN 0.421 nan 8.280 nan 0.000 0.356 66 R N 0.907 121.470 120.500 0.106 0.000 2.856 66 R HA 0.337 4.692 4.340 0.025 0.000 0.258 66 R C 0.652 176.985 176.300 0.055 0.000 1.066 66 R CA -0.922 55.206 56.100 0.047 0.000 1.045 66 R CB 1.178 31.463 30.300 -0.025 0.000 1.178 66 R HN 0.083 nan 8.270 nan 0.000 0.499 67 N N 2.360 121.073 118.700 0.022 0.000 2.462 67 N HA 0.083 4.838 4.740 0.025 0.000 0.242 67 N C 0.993 176.513 175.510 0.017 0.000 1.010 67 N CA -0.043 53.025 53.050 0.030 0.000 0.939 67 N CB 0.703 39.188 38.487 -0.004 0.000 1.127 67 N HN 0.519 nan 8.380 nan 0.000 0.509 68 L N 2.896 124.163 121.223 0.075 0.000 2.187 68 L HA -0.187 4.168 4.340 0.025 0.000 0.213 68 L C 1.208 178.145 176.870 0.111 0.000 1.100 68 L CA 0.983 55.890 54.840 0.112 0.000 0.765 68 L CB -0.343 41.790 42.059 0.123 0.000 0.904 68 L HN 0.475 nan 8.230 nan 0.000 0.437 69 N N -0.047 118.677 118.700 0.040 0.000 2.453 69 N HA -0.128 4.627 4.740 0.025 0.000 0.183 69 N C 1.450 176.892 175.510 -0.113 0.000 1.041 69 N CA 0.615 53.624 53.050 -0.069 0.000 0.900 69 N CB -0.122 38.227 38.487 -0.230 0.000 0.961 69 N HN 0.298 nan 8.380 nan 0.000 0.443 70 N N -0.068 118.569 118.700 -0.105 0.000 2.446 70 N HA 0.117 4.872 4.740 0.025 0.000 0.179 70 N C 1.130 176.526 175.510 -0.190 0.000 1.054 70 N CA 0.560 53.530 53.050 -0.133 0.000 0.905 70 N CB 0.404 38.822 38.487 -0.115 0.000 0.973 70 N HN 0.367 nan 8.380 nan 0.000 0.448 71 I N -1.383 119.034 120.570 -0.255 0.000 3.339 71 I HA 0.109 4.294 4.170 0.025 0.000 0.285 71 I C -0.318 175.367 176.117 -0.721 0.000 1.201 71 I CA 0.392 61.364 61.300 -0.547 0.000 1.434 71 I CB 0.250 37.772 38.000 -0.796 0.000 1.152 71 I HN -0.189 nan 8.210 nan 0.000 0.443 72 F N 0.563 120.414 119.950 -0.166 0.000 2.508 72 F HA 0.321 4.863 4.527 0.025 0.000 0.325 72 F C 1.347 177.134 175.800 -0.022 0.000 1.090 72 F CA -0.739 57.198 58.000 -0.105 0.000 0.945 72 F CB 1.268 40.210 39.000 -0.096 0.000 1.156 72 F HN -0.211 nan 8.300 nan 0.000 0.463 73 E N 0.563 120.889 120.200 0.210 0.000 2.110 73 E HA -0.186 4.179 4.350 0.025 0.000 0.193 73 E C 0.093 176.912 176.600 0.366 0.000 0.988 73 E CA 1.041 57.569 56.400 0.213 0.000 0.804 73 E CB 0.092 29.898 29.700 0.176 0.000 0.745 73 E HN 0.377 nan 8.360 nan 0.000 0.458 74 N N -0.409 118.490 118.700 0.332 0.000 2.640 74 N HA 0.089 4.844 4.740 0.025 0.000 0.262 74 N C -2.721 172.921 175.510 0.220 0.000 1.174 74 N CA -1.742 51.521 53.050 0.355 0.000 0.791 74 N CB 1.343 39.955 38.487 0.207 0.000 1.279 74 N HN -0.215 nan 8.380 nan 0.000 0.535 75 P HA 0.061 nan 4.420 nan 0.000 0.238 75 P C -0.095 177.214 177.300 0.015 0.000 1.714 75 P CA -0.051 63.066 63.100 0.028 0.000 0.908 75 P CB -0.907 30.889 31.700 0.159 0.000 1.893 76 T N -2.878 111.676 114.554 -0.000 0.000 2.813 76 T HA 0.092 4.457 4.350 0.025 0.000 0.297 76 T C 1.462 176.111 174.700 -0.085 0.000 1.036 76 T CA 0.023 62.138 62.100 0.026 0.000 1.044 76 T CB 0.062 68.941 68.868 0.018 0.000 0.993 76 T HN -0.028 nan 8.240 nan 0.000 0.535 77 T N 1.112 115.654 114.554 -0.020 0.000 2.788 77 T HA -0.083 4.282 4.350 0.025 0.000 0.268 77 T C 1.806 176.453 174.700 -0.089 0.000 1.044 77 T CA 1.724 63.799 62.100 -0.042 0.000 1.139 77 T CB -0.376 68.506 68.868 0.025 0.000 0.867 77 T HN 0.746 nan 8.240 nan 0.000 0.454 78 E N 1.318 121.473 120.200 -0.074 0.000 2.051 78 E HA -0.084 4.282 4.350 0.025 0.000 0.192 78 E C 2.339 178.895 176.600 -0.074 0.000 0.991 78 E CA 0.955 57.314 56.400 -0.069 0.000 0.799 78 E CB -0.192 29.477 29.700 -0.053 0.000 0.748 78 E HN 0.306 nan 8.360 nan 0.000 0.449 79 N N 0.273 118.904 118.700 -0.115 0.000 2.166 79 N HA -0.110 4.645 4.740 0.025 0.000 0.186 79 N C 1.825 177.170 175.510 -0.274 0.000 1.019 79 N CA 0.940 53.903 53.050 -0.146 0.000 0.856 79 N CB -0.154 38.227 38.487 -0.177 0.000 0.993 79 N HN 0.204 nan 8.380 nan 0.000 0.426 80 I N 0.846 121.136 120.570 -0.465 0.000 2.252 80 I HA -0.202 3.983 4.170 0.025 0.000 0.245 80 I C 2.296 178.398 176.117 -0.025 0.000 1.102 80 I CA 0.936 61.946 61.300 -0.483 0.000 1.385 80 I CB -0.302 37.394 38.000 -0.506 0.000 1.064 80 I HN 0.051 nan 8.210 nan 0.000 0.414 81 A N 0.964 123.770 122.820 -0.024 0.000 1.877 81 A HA -0.168 4.167 4.320 0.025 0.000 0.216 81 A C 2.335 179.993 177.584 0.124 0.000 1.186 81 A CA 1.416 53.489 52.037 0.060 0.000 0.620 81 A CB -0.903 18.103 19.000 0.010 0.000 0.822 81 A HN 0.356 nan 8.150 nan 0.000 0.443 82 L N -2.434 118.858 121.223 0.114 0.000 2.012 82 L HA -0.227 4.128 4.340 0.025 0.000 0.210 82 L C 2.520 179.507 176.870 0.194 0.000 1.073 82 L CA 1.856 56.796 54.840 0.167 0.000 0.748 82 L CB -0.403 41.737 42.059 0.135 0.000 0.891 82 L HN 0.788 nan 8.230 nan 0.000 0.431 83 W N 0.715 122.059 121.300 0.074 0.000 2.358 83 W HA -0.214 4.463 4.660 0.028 0.000 0.303 83 W C 2.233 178.798 176.519 0.077 0.000 1.208 83 W CA 1.524 58.942 57.345 0.122 0.000 1.274 83 W CB -0.125 29.506 29.460 0.286 0.000 1.138 83 W HN 0.017 nan 8.180 nan 0.000 0.515 84 I N 0.471 121.072 120.570 0.051 0.000 2.252 84 I HA -0.192 3.993 4.170 0.025 0.000 0.245 84 I C 2.645 178.645 176.117 -0.195 0.000 1.102 84 I CA 1.524 62.726 61.300 -0.163 0.000 1.385 84 I CB -1.263 36.783 38.000 0.077 0.000 1.064 84 I HN 0.171 nan 8.210 nan 0.000 0.414 85 G N 0.375 109.153 108.800 -0.036 0.000 2.446 85 G HA2 -0.228 3.747 3.960 0.025 0.000 0.217 85 G HA3 -0.228 3.747 3.960 0.025 0.000 0.217 85 G C 1.557 176.315 174.900 -0.237 0.000 1.168 85 G CA 0.510 45.575 45.100 -0.059 0.000 0.771 85 G HN 0.263 nan 8.290 nan 0.000 0.551 86 E N 0.434 120.514 120.200 -0.200 0.000 2.077 86 E HA -0.083 4.282 4.350 0.025 0.000 0.193 86 E C 2.802 179.210 176.600 -0.320 0.000 0.989 86 E CA 0.541 56.800 56.400 -0.235 0.000 0.800 86 E CB -0.222 29.381 29.700 -0.161 0.000 0.746 86 E HN 0.244 nan 8.360 nan 0.000 0.452 87 R N 0.356 120.569 120.500 -0.477 0.000 2.081 87 R HA -0.043 4.312 4.340 0.025 0.000 0.235 87 R C 2.532 178.636 176.300 -0.328 0.000 1.131 87 R CA 0.733 56.540 56.100 -0.487 0.000 0.960 87 R CB -0.647 29.165 30.300 -0.814 0.000 0.856 87 R HN 0.279 nan 8.270 nan 0.000 0.436 88 I N 0.257 120.646 120.570 -0.302 0.000 2.202 88 I HA -0.258 3.927 4.170 0.025 0.000 0.242 88 I C 2.829 178.808 176.117 -0.229 0.000 1.091 88 I CA 1.077 62.243 61.300 -0.224 0.000 1.368 88 I CB -0.376 37.514 38.000 -0.182 0.000 1.058 88 I HN 0.146 nan 8.210 nan 0.000 0.410 89 R N 1.217 121.546 120.500 -0.285 0.000 2.103 89 R HA -0.276 4.079 4.340 0.025 0.000 0.242 89 R C 1.898 178.064 176.300 -0.223 0.000 1.142 89 R CA 2.438 58.360 56.100 -0.297 0.000 0.960 89 R CB -0.379 29.690 30.300 -0.384 0.000 0.858 89 R HN 0.276 nan 8.270 nan 0.000 0.439 90 D N -0.174 120.103 120.400 -0.205 0.000 2.219 90 D HA -0.111 4.544 4.640 0.025 0.000 0.205 90 D C 1.017 177.236 176.300 -0.135 0.000 0.970 90 D CA 1.022 54.927 54.000 -0.158 0.000 0.851 90 D CB 0.249 40.957 40.800 -0.153 0.000 0.943 90 D HN 0.068 nan 8.370 nan 0.000 0.488 91 K N -0.422 119.892 120.400 -0.144 0.000 2.358 91 K HA 0.205 4.540 4.320 0.025 0.000 0.200 91 K C 0.194 176.724 176.600 -0.117 0.000 1.030 91 K CA -0.180 56.038 56.287 -0.116 0.000 1.097 91 K CB 0.493 32.928 32.500 -0.108 0.000 0.862 91 K HN 0.244 nan 8.250 nan 0.000 0.534 92 L N 3.585 124.721 121.223 -0.145 0.000 2.417 92 L HA 0.150 4.505 4.340 0.025 0.000 0.268 92 L C -1.674 175.091 176.870 -0.175 0.000 1.158 92 L CA -1.587 53.152 54.840 -0.168 0.000 0.819 92 L CB 0.119 42.059 42.059 -0.198 0.000 1.112 92 L HN -0.041 nan 8.230 nan 0.000 0.458 93 P HA 0.099 nan 4.420 nan 0.000 0.272 93 P C -2.222 174.936 177.300 -0.236 0.000 1.230 93 P CA -1.323 61.654 63.100 -0.205 0.000 0.788 93 P CB 0.081 31.626 31.700 -0.258 0.000 0.949 94 P HA -0.111 nan 4.420 nan 0.000 0.236 94 P C 0.613 177.933 177.300 0.033 0.000 1.172 94 P CA 1.153 64.243 63.100 -0.016 0.000 0.759 94 P CB -0.451 31.273 31.700 0.039 0.000 0.843 95 Y N -1.045 119.238 120.300 -0.028 0.000 2.467 95 Y HA 0.410 4.975 4.550 0.025 0.000 0.250 95 Y C 0.564 176.452 175.900 -0.019 0.000 1.155 95 Y CA -1.168 56.919 58.100 -0.021 0.000 1.249 95 Y CB -0.612 37.837 38.460 -0.018 0.000 1.146 95 Y HN -0.211 nan 8.280 nan 0.000 0.524 96 V N -1.036 118.671 119.914 -0.345 0.000 3.126 96 V HA 0.653 4.788 4.120 0.025 0.000 0.314 96 V C -0.822 175.174 176.094 -0.163 0.000 1.138 96 V CA -1.587 60.572 62.300 -0.236 0.000 1.034 96 V CB 2.292 33.913 31.823 -0.337 0.000 1.075 96 V HN 0.163 nan 8.190 nan 0.000 0.442 97 K N 1.640 121.975 120.400 -0.108 0.000 2.427 97 K HA 0.602 4.937 4.320 0.025 0.000 0.252 97 K C -1.584 174.957 176.600 -0.100 0.000 0.931 97 K CA -0.927 55.300 56.287 -0.101 0.000 0.793 97 K CB 2.255 34.728 32.500 -0.045 0.000 1.211 97 K HN 0.820 nan 8.250 nan 0.000 0.426 98 L N 4.301 125.418 121.223 -0.177 0.000 2.456 98 L HA 0.161 4.516 4.340 0.025 0.000 0.277 98 L C 0.801 177.660 176.870 -0.018 0.000 1.124 98 L CA 0.531 55.260 54.840 -0.186 0.000 0.880 98 L CB 0.760 42.548 42.059 -0.451 0.000 1.192 98 L HN 0.808 nan 8.230 nan 0.000 0.463 99 K N 4.680 125.152 120.400 0.119 0.000 2.141 99 K HA 0.220 4.555 4.320 0.025 0.000 0.202 99 K C 0.330 177.158 176.600 0.380 0.000 1.045 99 K CA 0.802 57.229 56.287 0.233 0.000 0.971 99 K CB 0.228 32.810 32.500 0.137 0.000 0.795 99 K HN 0.645 nan 8.250 nan 0.000 0.459 100 R N -0.301 120.391 120.500 0.320 0.000 2.643 100 R HA 0.444 4.799 4.340 0.025 0.000 0.269 100 R C -1.879 174.591 176.300 0.285 0.000 1.037 100 R CA -0.685 55.589 56.100 0.291 0.000 0.894 100 R CB 1.966 32.354 30.300 0.147 0.000 1.238 100 R HN -0.052 nan 8.270 nan 0.000 0.459 101 V N 3.774 123.845 119.914 0.262 0.000 2.525 101 V HA 0.441 4.576 4.120 0.025 0.000 0.299 101 V C -0.892 175.253 176.094 0.086 0.000 1.034 101 V CA -0.684 61.740 62.300 0.206 0.000 0.863 101 V CB 2.087 34.084 31.823 0.290 0.000 0.999 101 V HN 0.513 nan 8.190 nan 0.000 0.423 102 V N 6.209 126.173 119.914 0.083 0.000 2.409 102 V HA 0.476 4.611 4.120 0.025 0.000 0.290 102 V C -0.607 175.476 176.094 -0.018 0.000 1.017 102 V CA -0.556 61.727 62.300 -0.028 0.000 0.841 102 V CB 1.655 33.519 31.823 0.067 0.000 1.003 102 V HN 0.642 nan 8.190 nan 0.000 0.426 103 L N 5.651 126.793 121.223 -0.135 0.000 2.280 103 L HA 0.660 5.015 4.340 0.025 0.000 0.287 103 L C -1.206 175.583 176.870 -0.134 0.000 1.023 103 L CA -0.159 54.677 54.840 -0.006 0.000 0.819 103 L CB 0.965 43.054 42.059 0.050 0.000 1.212 103 L HN 0.621 nan 8.230 nan 0.000 0.420 104 W N 4.168 125.567 121.300 0.166 0.000 2.349 104 W HA 0.409 5.084 4.660 0.026 0.000 0.309 104 W C 0.095 176.652 176.519 0.063 0.000 1.083 104 W CA -0.470 56.956 57.345 0.136 0.000 1.224 104 W CB 1.106 30.682 29.460 0.193 0.000 1.256 104 W HN 0.498 nan 8.180 nan 0.000 0.461 105 E N 3.561 123.851 120.200 0.149 0.000 1.936 105 E HA 0.443 4.808 4.350 0.025 0.000 0.267 105 E C 0.864 177.339 176.600 -0.209 0.000 1.076 105 E CA 0.391 56.617 56.400 -0.289 0.000 0.870 105 E CB -0.264 29.297 29.700 -0.231 0.000 1.093 105 E HN 0.690 nan 8.360 nan 0.000 0.411 106 G N 3.828 112.517 108.800 -0.185 0.000 2.584 106 G HA2 -0.254 3.721 3.960 0.025 0.000 0.229 106 G HA3 -0.254 3.721 3.960 0.025 0.000 0.229 106 G C 0.319 175.392 174.900 0.289 0.000 1.320 106 G CA -0.179 44.951 45.100 0.049 0.000 0.891 106 G HN 0.473 nan 8.290 nan 0.000 0.573 107 K N 0.115 120.618 120.400 0.171 0.000 2.358 107 K HA 0.177 4.512 4.320 0.025 0.000 0.197 107 K C 1.249 177.837 176.600 -0.020 0.000 1.025 107 K CA 0.932 57.208 56.287 -0.019 0.000 1.104 107 K CB 0.362 32.766 32.500 -0.159 0.000 0.855 107 K HN 0.449 nan 8.250 nan 0.000 0.531 108 D N 0.178 120.647 120.400 0.115 0.000 2.338 108 D HA 0.031 4.686 4.640 0.025 0.000 0.208 108 D C 0.058 176.524 176.300 0.277 0.000 0.997 108 D CA 0.497 54.581 54.000 0.141 0.000 0.880 108 D CB 0.412 41.258 40.800 0.077 0.000 0.980 108 D HN 0.021 nan 8.370 nan 0.000 0.509 109 N N 0.146 119.028 118.700 0.302 0.000 2.258 109 N HA 0.600 5.355 4.740 0.025 0.000 0.299 109 N C -0.194 175.398 175.510 0.137 0.000 1.047 109 N CA -0.287 52.884 53.050 0.201 0.000 0.814 109 N CB 2.636 41.164 38.487 0.069 0.000 1.413 109 N HN 0.029 nan 8.380 nan 0.000 0.478 110 G N -0.328 108.330 108.800 -0.237 0.000 2.684 110 G HA2 0.591 4.566 3.960 0.025 0.000 0.290 110 G HA3 0.591 4.566 3.960 0.025 0.000 0.290 110 G C -1.612 172.972 174.900 -0.526 0.000 1.425 110 G CA -0.352 44.340 45.100 -0.681 0.000 0.822 110 G HN 0.278 nan 8.290 nan 0.000 0.482 111 V N 0.271 119.896 119.914 -0.482 0.000 2.588 111 V HA 0.570 4.705 4.120 0.025 0.000 0.304 111 V C -0.523 175.388 176.094 -0.305 0.000 1.042 111 V CA -0.679 61.439 62.300 -0.304 0.000 0.877 111 V CB 1.714 33.431 31.823 -0.176 0.000 0.996 111 V HN 0.846 nan 8.190 nan 0.000 0.425 112 E N 4.900 124.951 120.200 -0.248 0.000 2.165 112 E HA 0.628 4.993 4.350 0.025 0.000 0.266 112 E C -1.652 174.825 176.600 -0.204 0.000 0.889 112 E CA -0.585 55.697 56.400 -0.197 0.000 0.756 112 E CB 1.432 31.033 29.700 -0.164 0.000 1.131 112 E HN 0.618 nan 8.360 nan 0.000 0.411 113 L N 3.956 125.044 121.223 -0.225 0.000 2.322 113 L HA 0.535 4.890 4.340 0.025 0.000 0.281 113 L C -0.261 176.258 176.870 -0.585 0.000 1.014 113 L CA -0.646 53.916 54.840 -0.464 0.000 0.815 113 L CB 1.779 43.550 42.059 -0.481 0.000 1.247 113 L HN 0.619 nan 8.230 nan 0.000 0.421 114 E N 2.842 122.612 120.200 -0.717 0.000 2.272 114 E HA 0.439 4.804 4.350 0.025 0.000 0.269 114 E C -1.606 174.664 176.600 -0.550 0.000 0.877 114 E CA -0.605 55.533 56.400 -0.436 0.000 0.755 114 E CB 2.075 31.664 29.700 -0.185 0.000 1.192 114 E HN 0.402 nan 8.360 nan 0.000 0.422 115 W N 0.000 121.296 121.300 -0.007 0.000 2.388 115 W HA 0.000 4.661 4.660 0.002 0.000 0.303 115 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 115 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535