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 2dj6_1_B 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.490 122.907 120.400 0.028 0.000 2.164 2 K HA 0.725 5.068 4.320 0.039 0.000 0.258 2 K C -0.755 175.868 176.600 0.037 0.000 0.951 2 K CA -0.385 55.921 56.287 0.033 0.000 0.844 2 K CB 2.082 34.605 32.500 0.038 0.000 1.099 2 K HN 0.757 nan 8.250 nan 0.000 0.435 3 S N 2.210 117.934 115.700 0.040 0.000 2.532 3 S HA 0.757 5.250 4.470 0.039 0.000 0.299 3 S C -0.552 174.081 174.600 0.055 0.000 1.105 3 S CA -1.034 57.194 58.200 0.046 0.000 1.018 3 S CB 1.950 65.173 63.200 0.037 0.000 1.021 3 S HN 0.506 nan 8.310 nan 0.000 0.483 4 R N 1.093 121.634 120.500 0.067 0.000 2.795 4 R HA 0.700 5.063 4.340 0.039 0.000 0.275 4 R C -0.673 175.690 176.300 0.104 0.000 0.981 4 R CA -0.829 55.319 56.100 0.079 0.000 0.917 4 R CB 1.699 32.049 30.300 0.084 0.000 1.202 4 R HN 0.877 nan 8.270 nan 0.000 0.469 5 I N -0.966 119.673 120.570 0.116 0.000 2.525 5 I HA 0.633 4.827 4.170 0.039 0.000 0.301 5 I C -0.685 175.562 176.117 0.217 0.000 0.992 5 I CA -0.771 60.648 61.300 0.197 0.000 1.162 5 I CB 1.469 39.552 38.000 0.139 0.000 1.332 5 I HN 0.409 nan 8.210 nan 0.000 0.458 6 I N 5.849 126.579 120.570 0.267 0.000 2.545 6 I HA 0.522 4.715 4.170 0.039 0.000 0.292 6 I C -0.589 175.613 176.117 0.141 0.000 1.040 6 I CA -1.090 60.315 61.300 0.176 0.000 1.068 6 I CB 2.234 40.313 38.000 0.132 0.000 1.251 6 I HN 0.561 nan 8.210 nan 0.000 0.424 7 V N 2.841 122.825 119.914 0.117 0.000 2.604 7 V HA 0.673 4.817 4.120 0.039 0.000 0.305 7 V C -0.579 175.565 176.094 0.083 0.000 1.043 7 V CA -0.783 61.557 62.300 0.068 0.000 0.888 7 V CB 1.878 33.754 31.823 0.088 0.000 0.995 7 V HN 0.730 nan 8.190 nan 0.000 0.429 8 R N 1.736 122.272 120.500 0.060 0.000 2.589 8 R HA 0.848 5.212 4.340 0.039 0.000 0.293 8 R C -0.462 175.911 176.300 0.122 0.000 0.963 8 R CA -0.300 55.864 56.100 0.107 0.000 0.905 8 R CB 2.181 32.527 30.300 0.077 0.000 1.144 8 R HN 1.016 nan 8.270 nan 0.000 0.459 9 T N -0.005 114.660 114.554 0.185 0.000 2.762 9 T HA 0.554 4.927 4.350 0.039 0.000 0.301 9 T C -1.595 173.255 174.700 0.250 0.000 1.299 9 T CA -0.547 61.666 62.100 0.188 0.000 1.005 9 T CB 1.479 70.444 68.868 0.163 0.000 1.377 9 T HN 0.669 nan 8.240 nan 0.000 0.504 10 S N 1.046 116.873 115.700 0.212 0.000 2.579 10 S HA 0.919 5.412 4.470 0.039 0.000 0.272 10 S C -1.398 173.298 174.600 0.160 0.000 1.141 10 S CA -0.866 57.398 58.200 0.106 0.000 0.843 10 S CB 1.601 64.779 63.200 -0.037 0.000 1.122 10 S HN 1.089 nan 8.310 nan 0.000 0.468 11 F N -0.813 119.114 119.950 -0.039 0.000 2.662 11 F HA 0.859 5.407 4.527 0.035 0.000 0.312 11 F C -1.500 174.285 175.800 -0.025 0.000 1.113 11 F CA -1.073 56.885 58.000 -0.070 0.000 0.951 11 F CB 0.658 39.608 39.000 -0.084 0.000 1.344 11 F HN 0.676 nan 8.300 nan 0.000 0.462 12 D N 0.870 121.327 120.400 0.094 0.000 2.269 12 D HA 0.807 5.470 4.640 0.039 0.000 0.244 12 D C -1.062 175.382 176.300 0.240 0.000 0.992 12 D CA -0.733 53.330 54.000 0.105 0.000 0.894 12 D CB 1.990 42.843 40.800 0.088 0.000 1.248 12 D HN 1.094 nan 8.370 nan 0.000 0.468 13 A N -0.087 122.904 122.820 0.284 0.000 2.599 13 A HA 0.731 5.074 4.320 0.039 0.000 0.294 13 A C -1.570 176.144 177.584 0.218 0.000 1.055 13 A CA -0.565 51.613 52.037 0.235 0.000 0.683 13 A CB 1.134 20.248 19.000 0.191 0.000 1.278 13 A HN 1.019 nan 8.150 nan 0.000 0.412 14 A N 0.837 123.731 122.820 0.124 0.000 2.337 14 A HA 1.042 5.386 4.320 0.039 0.000 0.331 14 A C -0.402 177.265 177.584 0.139 0.000 1.137 14 A CA 0.226 52.316 52.037 0.088 0.000 0.807 14 A CB 0.671 19.685 19.000 0.023 0.000 1.250 14 A HN 2.372 nan 8.150 nan 0.000 0.468 15 H N -2.159 116.783 119.070 -0.213 0.000 2.904 15 H HA 0.729 5.309 4.556 0.039 0.000 0.290 15 H C -1.027 174.095 175.328 -0.344 0.000 1.437 15 H CA -0.654 55.273 56.048 -0.203 0.000 1.147 15 H CB 1.153 30.878 29.762 -0.062 0.000 1.824 15 H HN 1.176 nan 8.280 nan 0.000 0.505 16 A N 1.374 123.948 122.820 -0.409 0.000 2.381 16 A HA 0.588 4.931 4.320 0.039 0.000 0.299 16 A C -0.505 176.978 177.584 -0.168 0.000 1.049 16 A CA -0.254 51.611 52.037 -0.287 0.000 0.715 16 A CB 1.254 20.184 19.000 -0.116 0.000 1.222 16 A HN 1.037 nan 8.150 nan 0.000 0.428 17 V N 0.247 120.149 119.914 -0.021 0.000 2.743 17 V HA 0.544 4.687 4.120 0.039 0.000 0.301 17 V C 0.486 176.808 176.094 0.381 0.000 1.057 17 V CA -1.046 61.349 62.300 0.159 0.000 1.006 17 V CB 1.194 33.095 31.823 0.129 0.000 1.024 17 V HN 0.963 nan 8.190 nan 0.000 0.473 18 K N 1.960 122.667 120.400 0.513 0.000 2.453 18 K HA 0.204 4.547 4.320 0.039 0.000 0.280 18 K C -0.212 176.449 176.600 0.102 0.000 1.045 18 K CA 0.134 56.617 56.287 0.326 0.000 1.059 18 K CB 0.776 33.361 32.500 0.142 0.000 0.901 18 K HN 0.679 nan 8.250 nan 0.000 0.475 19 V N 3.318 123.251 119.914 0.032 0.000 3.330 19 V HA 0.234 4.378 4.120 0.039 0.000 0.309 19 V C 0.686 176.711 176.094 -0.115 0.000 1.481 19 V CA 0.336 62.645 62.300 0.015 0.000 1.068 19 V CB 0.566 32.458 31.823 0.114 0.000 0.935 19 V HN 1.026 nan 8.190 nan 0.000 0.453 20 G N 0.708 109.269 108.800 -0.397 0.000 3.504 20 G HA2 0.107 4.090 3.960 0.039 0.000 0.157 20 G HA3 0.107 4.090 3.960 0.039 0.000 0.157 20 G C 0.144 174.696 174.900 -0.579 0.000 1.245 20 G CA 0.816 45.578 45.100 -0.563 0.000 1.410 20 G HN 0.265 nan 8.290 nan 0.000 0.731 21 D N -0.874 119.043 120.400 -0.805 0.000 2.473 21 D HA 0.177 4.840 4.640 0.039 0.000 0.230 21 D C 1.059 176.980 176.300 -0.632 0.000 1.097 21 D CA 0.388 54.065 54.000 -0.538 0.000 0.861 21 D CB 0.294 40.912 40.800 -0.303 0.000 1.114 21 D HN 0.562 nan 8.370 nan 0.000 0.500 22 H N -2.614 116.224 119.070 -0.386 0.000 2.469 22 H HA 0.489 5.069 4.556 0.039 0.000 0.289 22 H C 0.051 175.002 175.328 -0.629 0.000 1.595 22 H CA -0.677 55.075 56.048 -0.493 0.000 1.536 22 H CB -0.127 29.528 29.762 -0.178 0.000 1.726 22 H HN 0.064 nan 8.280 nan 0.000 0.794 23 W N -1.485 119.968 121.300 0.255 0.000 2.656 23 W HA 0.490 5.173 4.660 0.038 0.000 0.641 23 W C 0.653 177.288 176.519 0.194 0.000 1.884 23 W CA -0.304 57.129 57.345 0.146 0.000 0.933 23 W CB 0.442 29.954 29.460 0.087 0.000 3.298 23 W HN 0.634 nan 8.180 nan 0.000 0.700 24 E N -0.861 119.617 120.200 0.464 0.000 2.151 24 E HA 0.119 4.493 4.350 0.039 0.000 0.197 24 E C -1.695 175.014 176.600 0.182 0.000 1.085 24 E CA -0.614 55.943 56.400 0.262 0.000 0.873 24 E CB 1.267 31.105 29.700 0.229 0.000 2.021 24 E HN 0.025 nan 8.360 nan 0.000 0.468 25 D N 1.239 121.733 120.400 0.157 0.000 2.440 25 D HA 0.269 4.932 4.640 0.039 0.000 0.239 25 D C -0.820 175.612 176.300 0.219 0.000 1.084 25 D CA -0.305 53.781 54.000 0.143 0.000 0.843 25 D CB 1.887 42.753 40.800 0.110 0.000 1.097 25 D HN 0.119 nan 8.370 nan 0.000 0.531 26 V N 5.775 125.736 119.914 0.079 0.000 2.583 26 V HA -0.046 4.098 4.120 0.039 0.000 0.302 26 V C 0.492 176.619 176.094 0.055 0.000 1.033 26 V CA 0.650 62.938 62.300 -0.019 0.000 1.194 26 V CB -0.482 31.326 31.823 -0.025 0.000 0.879 26 V HN 0.531 nan 8.190 nan 0.000 0.482 27 H N 2.862 121.910 119.070 -0.038 0.000 2.895 27 H HA 0.709 5.288 4.556 0.038 0.000 0.373 27 H C -0.089 175.168 175.328 -0.119 0.000 1.174 27 H CA -0.763 55.227 56.048 -0.098 0.000 1.144 27 H CB 2.109 31.777 29.762 -0.157 0.000 1.793 27 H HN 0.612 nan 8.280 nan 0.000 0.551 28 G N 0.866 109.588 108.800 -0.130 0.000 2.389 28 G HA2 0.430 4.413 3.960 0.039 0.000 0.317 28 G HA3 0.430 4.413 3.960 0.039 0.000 0.317 28 G C -0.987 173.720 174.900 -0.322 0.000 1.137 28 G CA -0.280 44.739 45.100 -0.135 0.000 0.870 28 G HN 0.649 nan 8.290 nan 0.000 0.496 29 H N -0.398 118.673 119.070 0.002 0.000 2.895 29 H HA 0.427 5.007 4.556 0.041 0.000 0.373 29 H C -0.509 174.671 175.328 -0.246 0.000 1.174 29 H CA -0.421 55.511 56.048 -0.193 0.000 1.144 29 H CB 2.280 31.725 29.762 -0.529 0.000 1.793 29 H HN 0.403 nan 8.280 nan 0.000 0.551 30 T N 3.196 117.639 114.554 -0.185 0.000 2.749 30 T HA 0.270 4.644 4.350 0.039 0.000 0.295 30 T C 0.072 174.309 174.700 -0.772 0.000 0.936 30 T CA -0.233 61.617 62.100 -0.417 0.000 1.060 30 T CB -0.405 68.197 68.868 -0.444 0.000 0.904 30 T HN 0.146 nan 8.240 nan 0.000 0.500 31 F N 3.023 122.460 119.950 -0.854 0.000 2.394 31 F HA 0.503 5.052 4.527 0.036 0.000 0.340 31 F C -0.031 175.240 175.800 -0.881 0.000 1.105 31 F CA -0.884 56.572 58.000 -0.907 0.000 1.124 31 F CB 0.755 38.877 39.000 -1.463 0.000 1.145 31 F HN 0.452 nan 8.300 nan 0.000 0.505 32 F N 4.391 124.368 119.950 0.046 0.000 2.426 32 F HA 0.478 5.027 4.527 0.036 0.000 0.348 32 F C -0.456 175.508 175.800 0.273 0.000 1.124 32 F CA -0.912 57.167 58.000 0.133 0.000 1.008 32 F CB 1.396 40.460 39.000 0.107 0.000 1.139 32 F HN 0.162 nan 8.300 nan 0.000 0.452 33 L N 3.691 125.155 121.223 0.402 0.000 2.322 33 L HA 0.557 4.920 4.340 0.039 0.000 0.281 33 L C -0.663 176.389 176.870 0.304 0.000 1.014 33 L CA -0.321 54.734 54.840 0.359 0.000 0.815 33 L CB 1.608 43.885 42.059 0.363 0.000 1.247 33 L HN 0.686 nan 8.230 nan 0.000 0.421 34 E N 3.983 124.348 120.200 0.276 0.000 2.199 34 E HA 0.597 4.970 4.350 0.039 0.000 0.265 34 E C -1.911 174.798 176.600 0.182 0.000 0.882 34 E CA -0.734 55.799 56.400 0.222 0.000 0.759 34 E CB 1.811 31.661 29.700 0.249 0.000 1.148 34 E HN 0.519 nan 8.360 nan 0.000 0.412 35 V N 2.991 122.996 119.914 0.152 0.000 2.487 35 V HA 0.662 4.805 4.120 0.039 0.000 0.298 35 V C -0.344 175.824 176.094 0.124 0.000 1.028 35 V CA -0.710 61.669 62.300 0.132 0.000 0.860 35 V CB 1.370 33.252 31.823 0.099 0.000 0.991 35 V HN 0.776 nan 8.190 nan 0.000 0.427 36 A N 5.730 128.626 122.820 0.127 0.000 2.303 36 A HA 0.892 5.235 4.320 0.039 0.000 0.320 36 A C -1.022 176.615 177.584 0.090 0.000 1.192 36 A CA -0.381 51.726 52.037 0.118 0.000 0.821 36 A CB 0.693 19.769 19.000 0.127 0.000 1.188 36 A HN 0.642 nan 8.150 nan 0.000 0.492 37 I N 1.352 121.964 120.570 0.071 0.000 2.433 37 I HA 0.351 4.545 4.170 0.039 0.000 0.292 37 I C 0.072 176.211 176.117 0.037 0.000 1.001 37 I CA -0.182 61.134 61.300 0.028 0.000 1.119 37 I CB 1.981 39.982 38.000 0.001 0.000 1.289 37 I HN 0.794 nan 8.210 nan 0.000 0.438 38 E N 4.397 124.610 120.200 0.022 0.000 2.179 38 E HA 0.787 5.160 4.350 0.039 0.000 0.275 38 E C -0.597 176.018 176.600 0.025 0.000 0.945 38 E CA -0.613 55.807 56.400 0.034 0.000 0.792 38 E CB 1.438 31.163 29.700 0.042 0.000 1.125 38 E HN 0.787 nan 8.360 nan 0.000 0.397 39 G N 2.531 111.358 108.800 0.045 0.000 2.550 39 G HA2 0.214 4.198 3.960 0.039 0.000 0.293 39 G HA3 0.214 4.198 3.960 0.039 0.000 0.293 39 G C -1.403 173.531 174.900 0.056 0.000 1.402 39 G CA -0.777 44.362 45.100 0.065 0.000 0.784 39 G HN 0.465 nan 8.290 nan 0.000 0.482 40 E N -0.288 119.945 120.200 0.055 0.000 2.331 40 E HA 0.468 4.841 4.350 0.039 0.000 0.272 40 E C 0.182 176.773 176.600 -0.014 0.000 1.036 40 E CA -0.370 56.039 56.400 0.014 0.000 0.864 40 E CB 1.110 30.809 29.700 -0.002 0.000 1.035 40 E HN 0.335 nan 8.360 nan 0.000 0.408 41 I N 3.745 124.298 120.570 -0.030 0.000 2.363 41 I HA 0.131 4.325 4.170 0.039 0.000 0.292 41 I C 0.481 176.526 176.117 -0.120 0.000 1.075 41 I CA -0.065 61.199 61.300 -0.061 0.000 1.333 41 I CB 0.332 38.314 38.000 -0.030 0.000 1.415 41 I HN 0.138 nan 8.210 nan 0.000 0.502 42 K N 6.700 126.961 120.400 -0.230 0.000 2.376 42 K HA 0.282 4.625 4.320 0.039 0.000 0.257 42 K C -0.261 176.108 176.600 -0.386 0.000 0.939 42 K CA -0.541 55.581 56.287 -0.276 0.000 0.809 42 K CB 0.905 33.222 32.500 -0.306 0.000 1.121 42 K HN 0.524 nan 8.250 nan 0.000 0.425 43 N N 2.783 121.341 118.700 -0.237 0.000 2.727 43 N HA -0.210 4.554 4.740 0.039 0.000 0.249 43 N C 0.476 175.903 175.510 -0.138 0.000 1.048 43 N CA 1.598 54.537 53.050 -0.184 0.000 0.714 43 N CB -1.385 36.975 38.487 -0.210 0.000 0.959 43 N HN 1.083 nan 8.380 nan 0.000 0.544 44 G N -1.657 107.085 108.800 -0.096 0.000 2.176 44 G HA2 -0.299 3.684 3.960 0.039 0.000 0.253 44 G HA3 -0.299 3.684 3.960 0.039 0.000 0.253 44 G C -0.235 174.723 174.900 0.096 0.000 0.979 44 G CA 0.946 46.056 45.100 0.015 0.000 0.641 44 G HN 1.143 nan 8.290 nan 0.000 0.530 45 Y N -3.267 116.996 120.300 -0.062 0.000 2.624 45 Y HA 0.668 5.240 4.550 0.036 0.000 0.334 45 Y C 0.489 176.352 175.900 -0.061 0.000 1.155 45 Y CA -0.703 57.345 58.100 -0.087 0.000 1.046 45 Y CB 0.623 39.005 38.460 -0.131 0.000 1.316 45 Y HN 0.199 nan 8.280 nan 0.000 0.457 46 V N 1.764 121.769 119.914 0.153 0.000 2.331 46 V HA 0.084 4.228 4.120 0.039 0.000 0.242 46 V C 0.447 176.722 176.094 0.301 0.000 1.034 46 V CA 1.771 64.150 62.300 0.133 0.000 1.027 46 V CB -0.040 31.834 31.823 0.085 0.000 0.667 46 V HN 0.852 nan 8.190 nan 0.000 0.457 47 M N -0.304 119.482 119.600 0.310 0.000 2.490 47 M HA 0.323 4.826 4.480 0.039 0.000 0.286 47 M C -2.026 174.275 176.300 0.001 0.000 1.185 47 M CA -0.692 54.785 55.300 0.295 0.000 0.912 47 M CB 2.199 34.895 32.600 0.159 0.000 1.744 47 M HN 0.195 nan 8.290 nan 0.000 0.494 48 D N 2.168 122.528 120.400 -0.066 0.000 2.450 48 D HA 0.112 4.775 4.640 0.039 0.000 0.247 48 D C 0.437 176.693 176.300 -0.072 0.000 1.162 48 D CA 0.430 54.285 54.000 -0.240 0.000 0.879 48 D CB 0.523 41.225 40.800 -0.164 0.000 1.163 48 D HN 0.403 nan 8.370 nan 0.000 0.472 49 F N 2.875 122.792 119.950 -0.056 0.000 2.065 49 F HA -0.156 4.391 4.527 0.033 0.000 0.298 49 F C 2.058 177.851 175.800 -0.012 0.000 1.112 49 F CA 0.765 58.754 58.000 -0.018 0.000 1.212 49 F CB -0.856 38.133 39.000 -0.017 0.000 0.975 49 F HN 0.445 nan 8.300 nan 0.000 0.476 50 L N 0.361 121.700 121.223 0.192 0.000 2.079 50 L HA -0.202 4.161 4.340 0.039 0.000 0.210 50 L C 2.272 179.184 176.870 0.069 0.000 1.081 50 L CA 1.866 56.767 54.840 0.101 0.000 0.752 50 L CB -0.969 41.128 42.059 0.063 0.000 0.896 50 L HN 0.284 nan 8.230 nan 0.000 0.433 51 E N -0.951 119.282 120.200 0.055 0.000 2.077 51 E HA -0.271 4.102 4.350 0.039 0.000 0.193 51 E C 2.170 178.794 176.600 0.039 0.000 0.989 51 E CA 1.545 57.968 56.400 0.039 0.000 0.800 51 E CB -0.222 29.502 29.700 0.039 0.000 0.746 51 E HN 0.447 nan 8.360 nan 0.000 0.452 52 L N 1.304 122.562 121.223 0.059 0.000 2.027 52 L HA -0.113 4.250 4.340 0.039 0.000 0.206 52 L C 2.479 179.381 176.870 0.052 0.000 1.074 52 L CA 1.835 56.706 54.840 0.051 0.000 0.745 52 L CB -0.547 41.562 42.059 0.084 0.000 0.898 52 L HN 0.006 nan 8.230 nan 0.000 0.433 53 R N -0.338 120.207 120.500 0.075 0.000 2.091 53 R HA -0.207 4.157 4.340 0.039 0.000 0.238 53 R C 2.280 178.604 176.300 0.039 0.000 1.136 53 R CA 1.873 58.009 56.100 0.061 0.000 0.959 53 R CB -0.142 30.195 30.300 0.061 0.000 0.856 53 R HN 0.379 nan 8.270 nan 0.000 0.437 54 K N 0.093 120.513 120.400 0.033 0.000 2.057 54 K HA -0.103 4.240 4.320 0.039 0.000 0.207 54 K C 2.119 178.721 176.600 0.004 0.000 1.049 54 K CA 1.643 57.941 56.287 0.019 0.000 0.931 54 K CB -0.134 32.376 32.500 0.017 0.000 0.714 54 K HN 0.225 nan 8.250 nan 0.000 0.440 55 I N 0.580 121.148 120.570 -0.003 0.000 2.142 55 I HA -0.300 3.894 4.170 0.039 0.000 0.240 55 I C 2.217 178.314 176.117 -0.034 0.000 1.078 55 I CA 1.177 62.461 61.300 -0.027 0.000 1.343 55 I CB -0.282 37.694 38.000 -0.040 0.000 1.046 55 I HN -0.053 nan 8.210 nan 0.000 0.405 56 V N 0.699 120.604 119.914 -0.015 0.000 2.295 56 V HA -0.275 3.869 4.120 0.039 0.000 0.246 56 V C 2.255 178.347 176.094 -0.004 0.000 1.049 56 V CA 1.938 64.233 62.300 -0.009 0.000 1.024 56 V CB -0.689 31.152 31.823 0.030 0.000 0.648 56 V HN 0.452 nan 8.190 nan 0.000 0.447 57 E N -0.396 119.811 120.200 0.012 0.000 2.274 57 E HA -0.191 4.182 4.350 0.039 0.000 0.194 57 E C 2.123 178.718 176.600 -0.008 0.000 0.996 57 E CA 0.803 57.211 56.400 0.014 0.000 0.840 57 E CB -0.066 29.653 29.700 0.032 0.000 0.772 57 E HN 0.692 nan 8.360 nan 0.000 0.491 58 E N 0.610 120.800 120.200 -0.016 0.000 2.106 58 E HA -0.129 4.245 4.350 0.039 0.000 0.192 58 E C 2.013 178.594 176.600 -0.031 0.000 0.984 58 E CA 0.659 57.047 56.400 -0.021 0.000 0.806 58 E CB 0.054 29.739 29.700 -0.025 0.000 0.750 58 E HN 0.265 nan 8.360 nan 0.000 0.458 59 I N 0.998 121.536 120.570 -0.053 0.000 2.233 59 I HA -0.225 3.968 4.170 0.039 0.000 0.243 59 I C 2.738 178.832 176.117 -0.038 0.000 1.093 59 I CA 1.504 62.764 61.300 -0.067 0.000 1.380 59 I CB -0.488 37.417 38.000 -0.158 0.000 1.067 59 I HN 0.198 nan 8.210 nan 0.000 0.413 60 T N -1.124 113.365 114.554 -0.108 0.000 2.962 60 T HA -0.220 4.154 4.350 0.039 0.000 0.270 60 T C 1.816 176.349 174.700 -0.279 0.000 1.088 60 T CA 1.162 63.076 62.100 -0.309 0.000 1.127 60 T CB -0.360 68.379 68.868 -0.214 0.000 0.883 60 T HN 0.300 nan 8.240 nan 0.000 0.493 61 K N 1.354 121.683 120.400 -0.118 0.000 2.152 61 K HA -0.149 4.195 4.320 0.039 0.000 0.206 61 K C 2.140 178.689 176.600 -0.085 0.000 1.048 61 K CA 1.504 57.742 56.287 -0.081 0.000 0.933 61 K CB -0.155 32.329 32.500 -0.028 0.000 0.721 61 K HN 0.522 nan 8.250 nan 0.000 0.447 62 E N 0.142 120.306 120.200 -0.060 0.000 2.274 62 E HA -0.112 4.261 4.350 0.039 0.000 0.194 62 E C 1.681 178.187 176.600 -0.157 0.000 0.996 62 E CA 0.763 57.132 56.400 -0.052 0.000 0.840 62 E CB 0.134 29.879 29.700 0.075 0.000 0.772 62 E HN 0.367 nan 8.360 nan 0.000 0.491 63 L N 0.178 121.248 121.223 -0.255 0.000 2.470 63 L HA 0.108 4.472 4.340 0.039 0.000 0.219 63 L C 0.776 177.522 176.870 -0.207 0.000 1.071 63 L CA -0.299 54.345 54.840 -0.328 0.000 0.850 63 L CB 0.099 41.790 42.059 -0.614 0.000 1.040 63 L HN -0.045 nan 8.230 nan 0.000 0.475 64 D N 0.612 120.876 120.400 -0.226 0.000 2.531 64 D HA -0.083 4.581 4.640 0.039 0.000 0.239 64 D C 0.587 176.770 176.300 -0.195 0.000 1.144 64 D CA 0.770 54.639 54.000 -0.218 0.000 0.869 64 D CB 0.168 40.777 40.800 -0.320 0.000 1.160 64 D HN 0.194 nan 8.370 nan 0.000 0.484 65 H N 1.401 120.528 119.070 0.094 0.000 3.080 65 H HA -0.177 4.403 4.556 0.041 0.000 0.254 65 H C 0.130 175.472 175.328 0.023 0.000 1.179 65 H CA 0.744 56.824 56.048 0.053 0.000 1.144 65 H CB -1.076 28.707 29.762 0.034 0.000 1.261 65 H HN 0.439 nan 8.280 nan 0.000 0.333 66 R N 0.979 121.531 120.500 0.086 0.000 2.758 66 R HA 0.332 4.695 4.340 0.039 0.000 0.265 66 R C 0.672 176.983 176.300 0.019 0.000 1.016 66 R CA -0.939 55.175 56.100 0.024 0.000 1.040 66 R CB 1.090 31.363 30.300 -0.045 0.000 1.152 66 R HN 0.068 nan 8.270 nan 0.000 0.503 67 N N 2.211 120.904 118.700 -0.011 0.000 2.437 67 N HA 0.074 4.837 4.740 0.039 0.000 0.243 67 N C 0.917 176.408 175.510 -0.032 0.000 1.041 67 N CA -0.029 53.012 53.050 -0.015 0.000 0.940 67 N CB 0.606 39.070 38.487 -0.038 0.000 1.133 67 N HN 0.526 nan 8.380 nan 0.000 0.506 68 L N 2.850 124.082 121.223 0.014 0.000 2.265 68 L HA -0.125 4.238 4.340 0.039 0.000 0.215 68 L C 1.105 178.005 176.870 0.049 0.000 1.117 68 L CA 0.810 55.687 54.840 0.062 0.000 0.782 68 L CB -0.301 41.829 42.059 0.117 0.000 0.914 68 L HN 0.492 nan 8.230 nan 0.000 0.441 69 N N 0.006 118.678 118.700 -0.047 0.000 2.520 69 N HA -0.122 4.641 4.740 0.039 0.000 0.185 69 N C 1.368 176.782 175.510 -0.159 0.000 1.068 69 N CA 0.530 53.478 53.050 -0.170 0.000 0.911 69 N CB -0.082 38.206 38.487 -0.331 0.000 0.961 69 N HN 0.269 nan 8.380 nan 0.000 0.446 70 N N -0.138 118.482 118.700 -0.134 0.000 2.422 70 N HA 0.145 4.909 4.740 0.039 0.000 0.181 70 N C 0.921 176.312 175.510 -0.198 0.000 1.080 70 N CA 0.520 53.485 53.050 -0.141 0.000 0.893 70 N CB 0.499 38.915 38.487 -0.118 0.000 0.973 70 N HN 0.375 nan 8.380 nan 0.000 0.456 71 I N -1.702 118.703 120.570 -0.275 0.000 4.032 71 I HA 0.166 4.359 4.170 0.039 0.000 0.313 71 I C -0.483 175.195 176.117 -0.731 0.000 1.272 71 I CA 0.286 61.253 61.300 -0.554 0.000 1.307 71 I CB 0.391 37.901 38.000 -0.817 0.000 1.155 71 I HN -0.207 nan 8.210 nan 0.000 0.431 72 F N 0.621 120.449 119.950 -0.203 0.000 2.532 72 F HA 0.310 4.861 4.527 0.040 0.000 0.321 72 F C 1.239 176.985 175.800 -0.090 0.000 1.089 72 F CA -0.764 57.147 58.000 -0.148 0.000 0.926 72 F CB 1.518 40.433 39.000 -0.141 0.000 1.168 72 F HN -0.281 nan 8.300 nan 0.000 0.459 73 E N 1.393 121.698 120.200 0.175 0.000 2.110 73 E HA -0.170 4.203 4.350 0.039 0.000 0.193 73 E C -0.000 176.750 176.600 0.250 0.000 0.988 73 E CA 1.490 58.000 56.400 0.182 0.000 0.804 73 E CB 0.007 29.823 29.700 0.194 0.000 0.745 73 E HN 0.437 nan 8.360 nan 0.000 0.458 74 N N -0.276 118.566 118.700 0.237 0.000 2.640 74 N HA 0.185 4.948 4.740 0.039 0.000 0.262 74 N C -2.771 172.806 175.510 0.112 0.000 1.174 74 N CA -1.921 51.273 53.050 0.239 0.000 0.791 74 N CB 1.648 40.310 38.487 0.292 0.000 1.279 74 N HN -0.117 nan 8.380 nan 0.000 0.535 75 P HA 0.066 nan 4.420 nan 0.000 0.231 75 P C -0.180 177.140 177.300 0.034 0.000 1.756 75 P CA -0.040 63.016 63.100 -0.074 0.000 0.990 75 P CB -0.950 30.800 31.700 0.084 0.000 1.973 76 T N -2.485 112.071 114.554 0.003 0.000 2.868 76 T HA 0.127 4.501 4.350 0.039 0.000 0.292 76 T C 1.490 176.191 174.700 0.002 0.000 1.028 76 T CA -0.157 61.988 62.100 0.075 0.000 1.059 76 T CB 0.215 69.118 68.868 0.058 0.000 0.991 76 T HN 0.000 nan 8.240 nan 0.000 0.531 77 T N 1.475 116.077 114.554 0.079 0.000 2.737 77 T HA -0.128 4.246 4.350 0.039 0.000 0.269 77 T C 1.739 176.431 174.700 -0.014 0.000 1.040 77 T CA 1.890 64.027 62.100 0.062 0.000 1.142 77 T CB -0.396 68.524 68.868 0.085 0.000 0.861 77 T HN 0.761 nan 8.240 nan 0.000 0.456 78 E N 1.225 121.413 120.200 -0.020 0.000 2.051 78 E HA -0.085 4.288 4.350 0.039 0.000 0.192 78 E C 2.350 178.930 176.600 -0.034 0.000 0.991 78 E CA 0.971 57.354 56.400 -0.028 0.000 0.799 78 E CB -0.222 29.466 29.700 -0.020 0.000 0.748 78 E HN 0.319 nan 8.360 nan 0.000 0.449 79 N N 0.234 118.889 118.700 -0.075 0.000 2.166 79 N HA -0.094 4.669 4.740 0.039 0.000 0.186 79 N C 1.778 177.164 175.510 -0.206 0.000 1.019 79 N CA 0.879 53.867 53.050 -0.103 0.000 0.856 79 N CB -0.130 38.275 38.487 -0.137 0.000 0.993 79 N HN 0.204 nan 8.380 nan 0.000 0.426 80 I N 0.706 121.039 120.570 -0.395 0.000 2.252 80 I HA -0.209 3.985 4.170 0.039 0.000 0.245 80 I C 2.249 178.401 176.117 0.057 0.000 1.102 80 I CA 0.943 62.013 61.300 -0.384 0.000 1.385 80 I CB -0.320 37.437 38.000 -0.405 0.000 1.064 80 I HN 0.056 nan 8.210 nan 0.000 0.414 81 A N 1.080 123.928 122.820 0.046 0.000 1.902 81 A HA -0.149 4.195 4.320 0.039 0.000 0.217 81 A C 2.319 180.003 177.584 0.167 0.000 1.181 81 A CA 1.371 53.477 52.037 0.114 0.000 0.623 81 A CB -0.828 18.206 19.000 0.057 0.000 0.818 81 A HN 0.361 nan 8.150 nan 0.000 0.443 82 L N -2.602 118.714 121.223 0.154 0.000 2.017 82 L HA -0.215 4.148 4.340 0.039 0.000 0.208 82 L C 2.531 179.538 176.870 0.229 0.000 1.073 82 L CA 1.780 56.737 54.840 0.194 0.000 0.745 82 L CB -0.495 41.659 42.059 0.159 0.000 0.894 82 L HN 0.766 nan 8.230 nan 0.000 0.432 83 W N 0.926 122.289 121.300 0.105 0.000 2.358 83 W HA -0.196 4.488 4.660 0.040 0.000 0.303 83 W C 2.285 178.857 176.519 0.088 0.000 1.208 83 W CA 1.491 58.921 57.345 0.142 0.000 1.274 83 W CB -0.128 29.520 29.460 0.313 0.000 1.138 83 W HN -0.018 nan 8.180 nan 0.000 0.515 84 I N 0.512 121.171 120.570 0.148 0.000 2.179 84 I HA -0.226 3.967 4.170 0.039 0.000 0.242 84 I C 2.635 178.658 176.117 -0.156 0.000 1.088 84 I CA 1.634 62.883 61.300 -0.085 0.000 1.357 84 I CB -1.294 36.778 38.000 0.119 0.000 1.051 84 I HN 0.183 nan 8.210 nan 0.000 0.409 85 G N 0.335 109.131 108.800 -0.006 0.000 2.418 85 G HA2 -0.229 3.755 3.960 0.039 0.000 0.217 85 G HA3 -0.229 3.755 3.960 0.039 0.000 0.217 85 G C 1.504 176.291 174.900 -0.189 0.000 1.158 85 G CA 0.600 45.678 45.100 -0.038 0.000 0.771 85 G HN 0.420 nan 8.290 nan 0.000 0.545 86 E N 0.018 120.123 120.200 -0.159 0.000 2.077 86 E HA -0.099 4.275 4.350 0.039 0.000 0.193 86 E C 2.833 179.260 176.600 -0.290 0.000 0.989 86 E CA 0.507 56.788 56.400 -0.198 0.000 0.800 86 E CB -0.066 29.550 29.700 -0.139 0.000 0.746 86 E HN 0.143 nan 8.360 nan 0.000 0.452 87 R N 0.579 120.817 120.500 -0.437 0.000 2.081 87 R HA -0.072 4.292 4.340 0.039 0.000 0.235 87 R C 2.352 178.467 176.300 -0.309 0.000 1.131 87 R CA 0.900 56.729 56.100 -0.452 0.000 0.960 87 R CB -0.611 29.246 30.300 -0.738 0.000 0.856 87 R HN 0.293 nan 8.270 nan 0.000 0.436 88 I N 0.314 120.715 120.570 -0.281 0.000 2.202 88 I HA -0.258 3.935 4.170 0.039 0.000 0.242 88 I C 2.851 178.837 176.117 -0.218 0.000 1.091 88 I CA 1.091 62.263 61.300 -0.213 0.000 1.368 88 I CB -0.354 37.541 38.000 -0.176 0.000 1.058 88 I HN 0.146 nan 8.210 nan 0.000 0.410 89 R N 1.074 121.414 120.500 -0.266 0.000 2.091 89 R HA -0.274 4.089 4.340 0.039 0.000 0.238 89 R C 1.902 178.078 176.300 -0.207 0.000 1.136 89 R CA 2.448 58.383 56.100 -0.275 0.000 0.959 89 R CB -0.398 29.698 30.300 -0.340 0.000 0.856 89 R HN 0.280 nan 8.270 nan 0.000 0.437 90 D N -0.103 120.182 120.400 -0.192 0.000 2.263 90 D HA -0.127 4.537 4.640 0.039 0.000 0.208 90 D C 0.971 177.192 176.300 -0.132 0.000 0.971 90 D CA 1.106 55.015 54.000 -0.151 0.000 0.867 90 D CB 0.250 40.959 40.800 -0.150 0.000 0.929 90 D HN 0.097 nan 8.370 nan 0.000 0.492 91 K N -0.492 119.822 120.400 -0.142 0.000 2.355 91 K HA 0.206 4.549 4.320 0.039 0.000 0.198 91 K C 0.389 176.919 176.600 -0.117 0.000 1.039 91 K CA -0.173 56.045 56.287 -0.116 0.000 1.075 91 K CB 0.222 32.656 32.500 -0.110 0.000 0.870 91 K HN 0.226 nan 8.250 nan 0.000 0.540 92 L N 4.216 125.352 121.223 -0.145 0.000 2.461 92 L HA 0.088 4.452 4.340 0.039 0.000 0.272 92 L C -1.621 175.142 176.870 -0.179 0.000 1.197 92 L CA -1.437 53.302 54.840 -0.169 0.000 0.836 92 L CB -0.128 41.813 42.059 -0.197 0.000 1.105 92 L HN -0.024 nan 8.230 nan 0.000 0.477 93 P HA 0.087 nan 4.420 nan 0.000 0.270 93 P C -2.198 174.947 177.300 -0.258 0.000 1.223 93 P CA -1.288 61.675 63.100 -0.227 0.000 0.785 93 P CB -0.006 31.503 31.700 -0.317 0.000 0.923 94 P HA -0.094 nan 4.420 nan 0.000 0.239 94 P C 0.674 177.982 177.300 0.013 0.000 1.184 94 P CA 1.095 64.175 63.100 -0.033 0.000 0.760 94 P CB -0.439 31.278 31.700 0.030 0.000 0.884 95 Y N -0.936 119.349 120.300 -0.025 0.000 2.458 95 Y HA 0.382 4.957 4.550 0.041 0.000 0.256 95 Y C 0.668 176.553 175.900 -0.023 0.000 1.159 95 Y CA -1.083 57.002 58.100 -0.025 0.000 1.261 95 Y CB -0.681 37.763 38.460 -0.026 0.000 1.119 95 Y HN -0.213 nan 8.280 nan 0.000 0.524 96 V N -0.917 118.807 119.914 -0.317 0.000 3.113 96 V HA 0.637 4.780 4.120 0.039 0.000 0.316 96 V C -0.754 175.249 176.094 -0.151 0.000 1.125 96 V CA -1.590 60.589 62.300 -0.203 0.000 1.026 96 V CB 2.260 33.915 31.823 -0.280 0.000 1.080 96 V HN 0.164 nan 8.190 nan 0.000 0.444 97 K N 1.667 122.006 120.400 -0.102 0.000 2.371 97 K HA 0.622 4.965 4.320 0.039 0.000 0.251 97 K C -1.502 175.032 176.600 -0.111 0.000 0.934 97 K CA -0.944 55.281 56.287 -0.103 0.000 0.798 97 K CB 2.187 34.658 32.500 -0.049 0.000 1.204 97 K HN 0.824 nan 8.250 nan 0.000 0.427 98 L N 4.109 125.214 121.223 -0.197 0.000 2.369 98 L HA 0.194 4.557 4.340 0.039 0.000 0.279 98 L C 0.686 177.506 176.870 -0.083 0.000 1.108 98 L CA 0.544 55.245 54.840 -0.232 0.000 0.852 98 L CB 0.886 42.634 42.059 -0.518 0.000 1.169 98 L HN 0.828 nan 8.230 nan 0.000 0.452 99 K N 4.577 125.031 120.400 0.091 0.000 2.214 99 K HA 0.267 4.610 4.320 0.039 0.000 0.201 99 K C 0.227 177.082 176.600 0.425 0.000 1.049 99 K CA 0.637 57.067 56.287 0.238 0.000 0.978 99 K CB 0.265 32.851 32.500 0.143 0.000 0.842 99 K HN 0.656 nan 8.250 nan 0.000 0.474 100 R N -0.239 120.480 120.500 0.365 0.000 2.594 100 R HA 0.413 4.777 4.340 0.039 0.000 0.265 100 R C -1.919 174.577 176.300 0.327 0.000 1.070 100 R CA -0.656 55.655 56.100 0.353 0.000 0.909 100 R CB 1.892 32.298 30.300 0.177 0.000 1.243 100 R HN -0.059 nan 8.270 nan 0.000 0.455 101 V N 4.021 124.126 119.914 0.319 0.000 2.531 101 V HA 0.470 4.614 4.120 0.039 0.000 0.301 101 V C -0.804 175.355 176.094 0.107 0.000 1.034 101 V CA -0.675 61.765 62.300 0.234 0.000 0.865 101 V CB 2.062 34.069 31.823 0.306 0.000 0.995 101 V HN 0.504 nan 8.190 nan 0.000 0.424 102 V N 6.237 126.207 119.914 0.095 0.000 2.444 102 V HA 0.524 4.668 4.120 0.039 0.000 0.294 102 V C -0.666 175.419 176.094 -0.015 0.000 1.022 102 V CA -0.608 61.678 62.300 -0.023 0.000 0.850 102 V CB 1.718 33.570 31.823 0.049 0.000 0.992 102 V HN 0.633 nan 8.190 nan 0.000 0.426 103 L N 5.658 126.794 121.223 -0.144 0.000 2.325 103 L HA 0.695 5.058 4.340 0.039 0.000 0.281 103 L C -1.404 175.371 176.870 -0.159 0.000 1.004 103 L CA -0.241 54.601 54.840 0.003 0.000 0.823 103 L CB 1.310 43.432 42.059 0.105 0.000 1.236 103 L HN 0.634 nan 8.230 nan 0.000 0.415 104 W N 3.917 125.311 121.300 0.156 0.000 2.429 104 W HA 0.444 5.127 4.660 0.038 0.000 0.314 104 W C 0.054 176.534 176.519 -0.064 0.000 1.062 104 W CA -0.464 56.933 57.345 0.087 0.000 1.211 104 W CB 1.185 30.740 29.460 0.158 0.000 1.305 104 W HN 0.504 nan 8.180 nan 0.000 0.476 105 E N 3.404 123.588 120.200 -0.027 0.000 1.986 105 E HA 0.458 4.831 4.350 0.039 0.000 0.264 105 E C 0.790 177.129 176.600 -0.434 0.000 1.023 105 E CA 0.304 56.353 56.400 -0.585 0.000 0.834 105 E CB -0.297 29.107 29.700 -0.494 0.000 1.111 105 E HN 0.692 nan 8.360 nan 0.000 0.417 106 G N 3.546 112.151 108.800 -0.325 0.000 2.615 106 G HA2 -0.240 3.743 3.960 0.039 0.000 0.218 106 G HA3 -0.240 3.743 3.960 0.039 0.000 0.218 106 G C 0.302 175.328 174.900 0.210 0.000 1.339 106 G CA -0.248 44.823 45.100 -0.048 0.000 0.884 106 G HN 0.448 nan 8.290 nan 0.000 0.559 107 K N -0.020 120.451 120.400 0.118 0.000 2.353 107 K HA 0.153 4.496 4.320 0.039 0.000 0.195 107 K C 1.113 177.676 176.600 -0.061 0.000 1.031 107 K CA 0.856 57.105 56.287 -0.063 0.000 1.079 107 K CB 0.326 32.709 32.500 -0.195 0.000 0.857 107 K HN 0.450 nan 8.250 nan 0.000 0.535 108 D N 0.338 120.782 120.400 0.074 0.000 2.389 108 D HA 0.059 4.722 4.640 0.039 0.000 0.206 108 D C -0.190 176.255 176.300 0.240 0.000 1.055 108 D CA 0.281 54.348 54.000 0.111 0.000 0.856 108 D CB 0.488 41.317 40.800 0.049 0.000 0.957 108 D HN 0.048 nan 8.370 nan 0.000 0.509 109 N N 0.169 119.050 118.700 0.302 0.000 2.310 109 N HA 0.563 5.327 4.740 0.039 0.000 0.292 109 N C -0.308 175.278 175.510 0.126 0.000 1.049 109 N CA -0.356 52.807 53.050 0.188 0.000 0.849 109 N CB 2.761 41.279 38.487 0.051 0.000 1.532 109 N HN -0.006 nan 8.380 nan 0.000 0.479 110 G N -0.156 108.511 108.800 -0.221 0.000 2.682 110 G HA2 0.615 4.599 3.960 0.039 0.000 0.290 110 G HA3 0.615 4.599 3.960 0.039 0.000 0.290 110 G C -1.596 173.007 174.900 -0.495 0.000 1.425 110 G CA -0.352 44.374 45.100 -0.623 0.000 0.807 110 G HN 0.267 nan 8.290 nan 0.000 0.482 111 V N 0.081 119.722 119.914 -0.456 0.000 2.656 111 V HA 0.640 4.783 4.120 0.039 0.000 0.307 111 V C -0.564 175.352 176.094 -0.296 0.000 1.051 111 V CA -0.673 61.457 62.300 -0.283 0.000 0.893 111 V CB 1.817 33.549 31.823 -0.151 0.000 0.999 111 V HN 0.854 nan 8.190 nan 0.000 0.426 112 E N 4.347 124.409 120.200 -0.230 0.000 2.191 112 E HA 0.628 5.002 4.350 0.039 0.000 0.263 112 E C -1.781 174.704 176.600 -0.191 0.000 0.881 112 E CA -0.586 55.703 56.400 -0.184 0.000 0.757 112 E CB 1.559 31.165 29.700 -0.157 0.000 1.147 112 E HN 0.613 nan 8.360 nan 0.000 0.414 113 L N 3.877 124.973 121.223 -0.212 0.000 2.322 113 L HA 0.544 4.907 4.340 0.039 0.000 0.281 113 L C -0.295 176.226 176.870 -0.582 0.000 1.014 113 L CA -0.649 53.917 54.840 -0.457 0.000 0.815 113 L CB 1.815 43.587 42.059 -0.479 0.000 1.247 113 L HN 0.619 nan 8.230 nan 0.000 0.421 114 E N 2.912 122.683 120.200 -0.716 0.000 2.272 114 E HA 0.421 4.795 4.350 0.039 0.000 0.269 114 E C -1.613 174.678 176.600 -0.516 0.000 0.877 114 E CA -0.610 55.537 56.400 -0.421 0.000 0.755 114 E CB 2.021 31.619 29.700 -0.169 0.000 1.192 114 E HN 0.408 nan 8.360 nan 0.000 0.422 115 W N 0.000 121.299 121.300 -0.001 0.000 2.388 115 W HA 0.000 4.668 4.660 0.014 0.000 0.303 115 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 115 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535