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_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.455 122.874 120.400 0.032 0.000 2.207 2 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 2 K C -0.857 175.768 176.600 0.042 0.000 0.941 2 K CA -0.406 55.904 56.287 0.038 0.000 0.825 2 K CB 2.123 34.649 32.500 0.043 0.000 1.119 2 K HN 0.772 nan 8.250 nan 0.000 0.430 3 S N 2.271 117.999 115.700 0.046 0.000 2.521 3 S HA 0.778 5.248 4.470 -0.000 0.000 0.295 3 S C -0.521 174.116 174.600 0.063 0.000 1.098 3 S CA -1.008 57.223 58.200 0.052 0.000 0.999 3 S CB 2.061 65.288 63.200 0.044 0.000 1.034 3 S HN 0.530 nan 8.310 nan 0.000 0.483 4 R N 0.875 121.421 120.500 0.076 0.000 2.808 4 R HA 0.685 5.025 4.340 -0.000 0.000 0.272 4 R C -0.857 175.515 176.300 0.121 0.000 0.995 4 R CA -0.848 55.306 56.100 0.089 0.000 0.917 4 R CB 1.734 32.088 30.300 0.091 0.000 1.217 4 R HN 0.874 nan 8.270 nan 0.000 0.471 5 I N -0.957 119.697 120.570 0.139 0.000 2.493 5 I HA 0.618 4.788 4.170 -0.000 0.000 0.298 5 I C -0.698 175.560 176.117 0.235 0.000 0.998 5 I CA -0.805 60.639 61.300 0.241 0.000 1.137 5 I CB 1.545 39.673 38.000 0.215 0.000 1.310 5 I HN 0.404 nan 8.210 nan 0.000 0.445 6 I N 5.850 126.577 120.570 0.261 0.000 2.433 6 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 6 I C -0.769 175.416 176.117 0.112 0.000 1.001 6 I CA -1.074 60.322 61.300 0.160 0.000 1.119 6 I CB 2.262 40.332 38.000 0.118 0.000 1.289 6 I HN 0.373 nan 8.210 nan 0.000 0.438 7 V N 6.836 126.811 119.914 0.101 0.000 2.588 7 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 7 V C -0.410 175.730 176.094 0.076 0.000 1.042 7 V CA -0.476 61.859 62.300 0.058 0.000 0.877 7 V CB 2.318 34.197 31.823 0.094 0.000 0.996 7 V HN 0.671 nan 8.190 nan 0.000 0.425 8 R N 2.596 123.128 120.500 0.054 0.000 2.514 8 R HA 0.778 5.118 4.340 -0.000 0.000 0.301 8 R C -0.617 175.753 176.300 0.117 0.000 0.962 8 R CA -0.354 55.807 56.100 0.103 0.000 0.882 8 R CB 2.204 32.552 30.300 0.079 0.000 1.143 8 R HN 0.744 nan 8.270 nan 0.000 0.452 9 T N -0.017 114.642 114.554 0.175 0.000 2.731 9 T HA 0.560 4.910 4.350 -0.000 0.000 0.300 9 T C -1.538 173.297 174.700 0.226 0.000 1.283 9 T CA -0.526 61.681 62.100 0.178 0.000 1.005 9 T CB 1.551 70.516 68.868 0.160 0.000 1.420 9 T HN 0.671 nan 8.240 nan 0.000 0.503 10 S N 0.913 116.723 115.700 0.183 0.000 2.579 10 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 10 S C -1.490 173.187 174.600 0.129 0.000 1.141 10 S CA -0.848 57.389 58.200 0.062 0.000 0.843 10 S CB 1.641 64.790 63.200 -0.085 0.000 1.122 10 S HN 1.121 nan 8.310 nan 0.000 0.468 11 F N -0.788 119.133 119.950 -0.049 0.000 2.668 11 F HA 0.833 5.360 4.527 0.000 0.000 0.309 11 F C -1.803 173.994 175.800 -0.005 0.000 1.117 11 F CA -1.048 56.912 58.000 -0.068 0.000 0.951 11 F CB 0.717 39.670 39.000 -0.079 0.000 1.323 11 F HN 0.685 nan 8.300 nan 0.000 0.451 12 D N 1.142 121.613 120.400 0.118 0.000 2.342 12 D HA 0.792 5.432 4.640 -0.000 0.000 0.243 12 D C -1.088 175.366 176.300 0.257 0.000 1.019 12 D CA -0.688 53.390 54.000 0.129 0.000 0.864 12 D CB 2.028 42.881 40.800 0.089 0.000 1.315 12 D HN 1.051 nan 8.370 nan 0.000 0.468 13 A N 0.385 123.378 122.820 0.288 0.000 2.604 13 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 13 A C -1.343 176.324 177.584 0.138 0.000 1.067 13 A CA -0.656 51.501 52.037 0.199 0.000 0.683 13 A CB 1.425 20.510 19.000 0.141 0.000 1.281 13 A HN 0.948 nan 8.150 nan 0.000 0.407 14 A N 0.860 123.722 122.820 0.071 0.000 2.320 14 A HA 1.010 5.330 4.320 -0.000 0.000 0.334 14 A C -0.289 177.368 177.584 0.121 0.000 1.147 14 A CA 0.240 52.302 52.037 0.042 0.000 0.820 14 A CB 0.504 19.526 19.000 0.037 0.000 1.218 14 A HN 2.199 nan 8.150 nan 0.000 0.482 15 H N -2.301 116.751 119.070 -0.030 0.000 2.894 15 H HA 0.684 5.240 4.556 -0.000 0.000 0.282 15 H C -1.088 174.256 175.328 0.027 0.000 1.448 15 H CA -0.755 55.298 56.048 0.009 0.000 1.158 15 H CB 0.983 30.791 29.762 0.076 0.000 1.818 15 H HN 1.287 nan 8.280 nan 0.000 0.493 16 A N 1.537 124.386 122.820 0.048 0.000 2.459 16 A HA 0.563 4.883 4.320 -0.000 0.000 0.296 16 A C -1.241 176.488 177.584 0.241 0.000 1.039 16 A CA -0.572 51.548 52.037 0.139 0.000 0.698 16 A CB 1.843 20.977 19.000 0.223 0.000 1.261 16 A HN 0.446 nan 8.150 nan 0.000 0.405 17 V N 2.326 122.341 119.914 0.169 0.000 2.716 17 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 17 V C 0.401 176.569 176.094 0.123 0.000 1.053 17 V CA -0.693 61.711 62.300 0.175 0.000 0.984 17 V CB 1.739 33.569 31.823 0.011 0.000 1.021 17 V HN 0.871 nan 8.190 nan 0.000 0.467 18 K N 2.210 122.481 120.400 -0.215 0.000 2.416 18 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 18 K C -0.167 176.262 176.600 -0.285 0.000 1.037 18 K CA -0.102 55.816 56.287 -0.616 0.000 0.995 18 K CB 0.834 32.826 32.500 -0.847 0.000 0.938 18 K HN 0.604 nan 8.250 nan 0.000 0.475 19 V N 0.246 120.021 119.914 -0.232 0.000 2.435 19 V HA 0.517 4.637 4.120 -0.000 0.000 0.263 19 V C 0.578 176.604 176.094 -0.113 0.000 1.087 19 V CA 0.088 62.321 62.300 -0.113 0.000 1.253 19 V CB -0.328 31.473 31.823 -0.037 0.000 1.462 19 V HN 1.091 nan 8.190 nan 0.000 0.547 20 G N 2.984 111.693 108.800 -0.151 0.000 2.893 20 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 20 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 20 G C 0.250 175.060 174.900 -0.149 0.000 1.345 20 G CA 0.561 45.594 45.100 -0.110 0.000 1.129 20 G HN 0.661 nan 8.290 nan 0.000 0.560 21 D N -0.221 120.140 120.400 -0.066 0.000 2.367 21 D HA 0.322 4.962 4.640 -0.000 0.000 0.207 21 D C 0.904 177.114 176.300 -0.150 0.000 1.034 21 D CA 0.679 54.641 54.000 -0.064 0.000 0.861 21 D CB 0.249 41.098 40.800 0.080 0.000 0.943 21 D HN 0.477 nan 8.370 nan 0.000 0.515 22 H N -1.919 117.007 119.070 -0.240 0.000 2.771 22 H HA 0.533 5.089 4.556 -0.000 0.000 0.344 22 H C -1.021 174.110 175.328 -0.328 0.000 1.260 22 H CA -0.677 55.263 56.048 -0.180 0.000 1.276 22 H CB 0.738 30.494 29.762 -0.011 0.000 1.881 22 H HN -0.067 nan 8.280 nan 0.000 0.615 23 W N 0.190 121.559 121.300 0.114 0.000 2.647 23 W HA 0.369 5.029 4.660 0.000 0.000 0.353 23 W C 0.400 176.962 176.519 0.072 0.000 1.080 23 W CA -0.554 56.829 57.345 0.063 0.000 1.208 23 W CB 0.791 30.270 29.460 0.032 0.000 1.396 23 W HN 0.478 nan 8.180 nan 0.000 0.573 24 E N 0.809 121.203 120.200 0.323 0.000 2.397 24 E HA -0.013 4.337 4.350 -0.000 0.000 0.254 24 E C -0.540 176.196 176.600 0.227 0.000 1.231 24 E CA -0.365 56.163 56.400 0.212 0.000 0.954 24 E CB 0.561 30.361 29.700 0.167 0.000 1.024 24 E HN 0.250 nan 8.360 nan 0.000 0.481 25 D N 0.875 121.361 120.400 0.144 0.000 2.350 25 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 25 D C -0.555 175.887 176.300 0.236 0.000 1.119 25 D CA -0.154 53.928 54.000 0.138 0.000 0.886 25 D CB 1.253 42.094 40.800 0.068 0.000 1.195 25 D HN 0.077 nan 8.370 nan 0.000 0.437 26 V N 4.737 124.778 119.914 0.211 0.000 2.673 26 V HA 0.081 4.201 4.120 -0.000 0.000 0.303 26 V C 0.469 176.761 176.094 0.330 0.000 1.046 26 V CA 0.532 62.984 62.300 0.253 0.000 1.126 26 V CB 0.142 32.030 31.823 0.108 0.000 0.934 26 V HN 0.647 nan 8.190 nan 0.000 0.487 27 H N 2.111 121.240 119.070 0.100 0.000 3.014 27 H HA 0.698 5.254 4.556 -0.000 0.000 0.337 27 H C -0.328 174.974 175.328 -0.044 0.000 1.320 27 H CA -0.703 55.351 56.048 0.010 0.000 1.128 27 H CB 1.717 31.470 29.762 -0.015 0.000 1.862 27 H HN 0.723 nan 8.280 nan 0.000 0.536 28 G N 0.201 108.870 108.800 -0.218 0.000 2.454 28 G HA2 0.510 4.470 3.960 -0.000 0.000 0.329 28 G HA3 0.510 4.470 3.960 -0.000 0.000 0.329 28 G C -1.195 173.325 174.900 -0.633 0.000 1.177 28 G CA -0.470 44.455 45.100 -0.292 0.000 0.951 28 G HN 0.664 nan 8.290 nan 0.000 0.485 29 H N -0.628 118.361 119.070 -0.135 0.000 2.928 29 H HA 0.423 4.979 4.556 0.000 0.000 0.371 29 H C -0.640 174.482 175.328 -0.344 0.000 1.186 29 H CA -0.400 55.458 56.048 -0.317 0.000 1.134 29 H CB 2.313 31.656 29.762 -0.698 0.000 1.824 29 H HN 0.400 nan 8.280 nan 0.000 0.554 30 T N 2.946 117.328 114.554 -0.287 0.000 2.728 30 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 30 T C 0.033 174.200 174.700 -0.889 0.000 0.940 30 T CA -0.314 61.496 62.100 -0.482 0.000 1.013 30 T CB -0.466 68.129 68.868 -0.456 0.000 0.912 30 T HN 0.139 nan 8.240 nan 0.000 0.484 31 F N 2.987 122.391 119.950 -0.910 0.000 2.396 31 F HA 0.489 5.016 4.527 -0.000 0.000 0.343 31 F C 0.047 175.286 175.800 -0.934 0.000 1.104 31 F CA -0.912 56.512 58.000 -0.961 0.000 1.161 31 F CB 0.632 38.681 39.000 -1.586 0.000 1.146 31 F HN 0.449 nan 8.300 nan 0.000 0.522 32 F N 4.272 124.246 119.950 0.040 0.000 2.426 32 F HA 0.476 5.004 4.527 0.000 0.000 0.348 32 F C -0.459 175.507 175.800 0.277 0.000 1.124 32 F CA -0.900 57.179 58.000 0.132 0.000 1.008 32 F CB 1.351 40.410 39.000 0.100 0.000 1.139 32 F HN 0.152 nan 8.300 nan 0.000 0.452 33 L N 3.730 125.188 121.223 0.391 0.000 2.322 33 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 33 L C -0.634 176.419 176.870 0.305 0.000 1.014 33 L CA -0.335 54.721 54.840 0.361 0.000 0.815 33 L CB 1.561 43.840 42.059 0.367 0.000 1.247 33 L HN 0.676 nan 8.230 nan 0.000 0.421 34 E N 4.080 124.450 120.200 0.283 0.000 2.191 34 E HA 0.571 4.921 4.350 -0.000 0.000 0.263 34 E C -1.865 174.847 176.600 0.186 0.000 0.881 34 E CA -0.702 55.834 56.400 0.227 0.000 0.757 34 E CB 1.742 31.593 29.700 0.252 0.000 1.147 34 E HN 0.511 nan 8.360 nan 0.000 0.414 35 V N 2.932 122.938 119.914 0.154 0.000 2.448 35 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 35 V C -0.340 175.828 176.094 0.123 0.000 1.025 35 V CA -0.692 61.687 62.300 0.131 0.000 0.859 35 V CB 1.400 33.282 31.823 0.098 0.000 0.988 35 V HN 0.766 nan 8.190 nan 0.000 0.431 36 A N 5.798 128.693 122.820 0.125 0.000 2.304 36 A HA 0.879 5.199 4.320 -0.000 0.000 0.314 36 A C -1.058 176.578 177.584 0.088 0.000 1.187 36 A CA -0.374 51.733 52.037 0.117 0.000 0.810 36 A CB 0.646 19.723 19.000 0.129 0.000 1.183 36 A HN 0.636 nan 8.150 nan 0.000 0.487 37 I N 1.611 122.223 120.570 0.071 0.000 2.406 37 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 37 I C 0.182 176.322 176.117 0.039 0.000 0.999 37 I CA -0.119 61.197 61.300 0.027 0.000 1.124 37 I CB 1.861 39.857 38.000 -0.007 0.000 1.289 37 I HN 0.781 nan 8.210 nan 0.000 0.441 38 E N 4.677 124.894 120.200 0.028 0.000 2.204 38 E HA 0.776 5.126 4.350 -0.000 0.000 0.276 38 E C -0.446 176.173 176.600 0.032 0.000 0.974 38 E CA -0.562 55.862 56.400 0.041 0.000 0.815 38 E CB 1.362 31.092 29.700 0.050 0.000 1.119 38 E HN 0.783 nan 8.360 nan 0.000 0.393 39 G N 2.624 111.457 108.800 0.054 0.000 2.488 39 G HA2 0.170 4.130 3.960 -0.000 0.000 0.301 39 G HA3 0.170 4.130 3.960 -0.000 0.000 0.301 39 G C -1.366 173.580 174.900 0.077 0.000 1.339 39 G CA -0.733 44.412 45.100 0.076 0.000 0.803 39 G HN 0.449 nan 8.290 nan 0.000 0.482 40 E N 0.071 120.323 120.200 0.086 0.000 2.301 40 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 40 E C 0.035 176.667 176.600 0.053 0.000 1.030 40 E CA -0.496 55.939 56.400 0.058 0.000 0.852 40 E CB 2.044 31.771 29.700 0.044 0.000 1.060 40 E HN 0.381 nan 8.360 nan 0.000 0.401 41 I N 2.691 123.281 120.570 0.032 0.000 2.389 41 I HA 0.029 4.199 4.170 -0.000 0.000 0.295 41 I C 0.791 176.909 176.117 0.001 0.000 1.117 41 I CA 0.170 61.481 61.300 0.018 0.000 1.317 41 I CB 0.016 38.014 38.000 -0.003 0.000 1.431 41 I HN 0.056 nan 8.210 nan 0.000 0.521 42 K N 7.014 127.419 120.400 0.008 0.000 2.274 42 K HA 0.265 4.585 4.320 -0.000 0.000 0.262 42 K C 0.118 176.714 176.600 -0.007 0.000 0.961 42 K CA -0.482 55.798 56.287 -0.012 0.000 0.833 42 K CB 0.740 33.220 32.500 -0.033 0.000 1.102 42 K HN 0.526 nan 8.250 nan 0.000 0.436 43 N N 2.918 121.599 118.700 -0.032 0.000 2.725 43 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 43 N C 0.400 175.821 175.510 -0.148 0.000 1.103 43 N CA 1.374 54.397 53.050 -0.045 0.000 0.707 43 N CB -1.213 37.282 38.487 0.014 0.000 1.043 43 N HN 1.099 nan 8.380 nan 0.000 0.553 44 G N -1.971 106.723 108.800 -0.176 0.000 2.159 44 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.256 44 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.256 44 G C -0.390 174.245 174.900 -0.443 0.000 0.977 44 G CA 0.743 45.647 45.100 -0.326 0.000 0.652 44 G HN 0.465 nan 8.290 nan 0.000 0.531 45 Y N -2.081 118.182 120.300 -0.063 0.000 2.524 45 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 45 Y C 0.935 176.801 175.900 -0.056 0.000 1.005 45 Y CA -0.551 57.498 58.100 -0.086 0.000 1.025 45 Y CB 1.927 40.328 38.460 -0.098 0.000 1.275 45 Y HN -0.060 nan 8.280 nan 0.000 0.460 46 V N 1.330 121.325 119.914 0.135 0.000 2.521 46 V HA 0.205 4.325 4.120 -0.000 0.000 0.239 46 V C 0.054 176.256 176.094 0.180 0.000 1.053 46 V CA 0.882 63.253 62.300 0.119 0.000 1.073 46 V CB 0.325 32.196 31.823 0.079 0.000 0.746 46 V HN 0.769 nan 8.190 nan 0.000 0.476 47 M N -0.268 119.385 119.600 0.088 0.000 2.490 47 M HA 0.352 4.832 4.480 -0.000 0.000 0.286 47 M C -2.047 174.185 176.300 -0.112 0.000 1.185 47 M CA -0.649 54.705 55.300 0.088 0.000 0.912 47 M CB 2.252 34.907 32.600 0.091 0.000 1.744 47 M HN 0.206 nan 8.290 nan 0.000 0.494 48 D N 1.947 122.263 120.400 -0.140 0.000 2.417 48 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 48 D C 0.434 176.692 176.300 -0.070 0.000 1.166 48 D CA 0.310 54.173 54.000 -0.228 0.000 0.881 48 D CB 0.596 41.290 40.800 -0.178 0.000 1.164 48 D HN 0.403 nan 8.370 nan 0.000 0.467 49 F N 2.810 122.751 119.950 -0.015 0.000 2.043 49 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 49 F C 2.062 177.865 175.800 0.005 0.000 1.121 49 F CA 0.727 58.735 58.000 0.013 0.000 1.199 49 F CB -0.944 38.073 39.000 0.029 0.000 0.968 49 F HN 0.444 nan 8.300 nan 0.000 0.478 50 L N 0.429 121.780 121.223 0.212 0.000 2.079 50 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 50 L C 2.249 179.159 176.870 0.067 0.000 1.081 50 L CA 1.887 56.794 54.840 0.111 0.000 0.752 50 L CB -1.003 41.100 42.059 0.075 0.000 0.896 50 L HN 0.318 nan 8.230 nan 0.000 0.433 51 E N -1.023 119.204 120.200 0.045 0.000 2.110 51 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 51 E C 2.150 178.764 176.600 0.025 0.000 0.988 51 E CA 1.350 57.763 56.400 0.022 0.000 0.804 51 E CB -0.168 29.536 29.700 0.007 0.000 0.745 51 E HN 0.459 nan 8.360 nan 0.000 0.458 52 L N 1.361 122.613 121.223 0.048 0.000 2.072 52 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 52 L C 2.474 179.373 176.870 0.048 0.000 1.079 52 L CA 1.777 56.643 54.840 0.043 0.000 0.752 52 L CB -0.578 41.530 42.059 0.082 0.000 0.906 52 L HN -0.003 nan 8.230 nan 0.000 0.436 53 R N -0.280 120.264 120.500 0.073 0.000 2.091 53 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 53 R C 2.258 178.582 176.300 0.039 0.000 1.136 53 R CA 1.839 57.976 56.100 0.061 0.000 0.959 53 R CB -0.140 30.200 30.300 0.067 0.000 0.856 53 R HN 0.377 nan 8.270 nan 0.000 0.437 54 K N 0.117 120.535 120.400 0.031 0.000 2.057 54 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 54 K C 2.098 178.699 176.600 0.001 0.000 1.049 54 K CA 1.606 57.904 56.287 0.017 0.000 0.931 54 K CB -0.120 32.389 32.500 0.014 0.000 0.714 54 K HN 0.236 nan 8.250 nan 0.000 0.440 55 I N 0.561 121.126 120.570 -0.008 0.000 2.179 55 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 55 I C 2.149 178.244 176.117 -0.036 0.000 1.088 55 I CA 1.101 62.382 61.300 -0.032 0.000 1.357 55 I CB -0.215 37.757 38.000 -0.047 0.000 1.051 55 I HN -0.056 nan 8.210 nan 0.000 0.409 56 V N 0.626 120.531 119.914 -0.015 0.000 2.358 56 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 56 V C 2.215 178.311 176.094 0.002 0.000 1.047 56 V CA 1.806 64.102 62.300 -0.006 0.000 1.035 56 V CB -0.683 31.159 31.823 0.031 0.000 0.658 56 V HN 0.443 nan 8.190 nan 0.000 0.452 57 E N -0.214 119.996 120.200 0.016 0.000 2.274 57 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 57 E C 2.091 178.689 176.600 -0.003 0.000 0.996 57 E CA 0.756 57.167 56.400 0.019 0.000 0.840 57 E CB -0.052 29.669 29.700 0.035 0.000 0.772 57 E HN 0.681 nan 8.360 nan 0.000 0.491 58 E N 0.628 120.821 120.200 -0.011 0.000 2.152 58 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 58 E C 1.985 178.573 176.600 -0.019 0.000 0.983 58 E CA 0.605 56.996 56.400 -0.015 0.000 0.818 58 E CB 0.106 29.793 29.700 -0.021 0.000 0.758 58 E HN 0.260 nan 8.360 nan 0.000 0.467 59 I N 0.795 121.343 120.570 -0.037 0.000 2.277 59 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 59 I C 2.703 178.820 176.117 0.000 0.000 1.094 59 I CA 1.446 62.723 61.300 -0.037 0.000 1.393 59 I CB -0.454 37.465 38.000 -0.136 0.000 1.078 59 I HN 0.199 nan 8.210 nan 0.000 0.417 60 T N -1.038 113.469 114.554 -0.078 0.000 2.929 60 T HA -0.223 4.127 4.350 -0.000 0.000 0.271 60 T C 1.816 176.367 174.700 -0.249 0.000 1.085 60 T CA 1.198 63.139 62.100 -0.265 0.000 1.125 60 T CB -0.357 68.402 68.868 -0.182 0.000 0.874 60 T HN 0.293 nan 8.240 nan 0.000 0.494 61 K N 1.478 121.815 120.400 -0.105 0.000 2.103 61 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 61 K C 2.185 178.732 176.600 -0.087 0.000 1.048 61 K CA 1.681 57.922 56.287 -0.078 0.000 0.930 61 K CB -0.179 32.305 32.500 -0.026 0.000 0.716 61 K HN 0.554 nan 8.250 nan 0.000 0.444 62 E N 0.318 120.483 120.200 -0.060 0.000 2.268 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 62 E C 1.899 178.401 176.600 -0.163 0.000 0.995 62 E CA 0.889 57.250 56.400 -0.065 0.000 0.836 62 E CB 0.043 29.759 29.700 0.027 0.000 0.763 62 E HN 0.401 nan 8.360 nan 0.000 0.491 63 L N 0.517 121.587 121.223 -0.256 0.000 2.354 63 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 63 L C 0.841 177.579 176.870 -0.220 0.000 1.091 63 L CA -0.217 54.423 54.840 -0.332 0.000 0.828 63 L CB -0.067 41.616 42.059 -0.627 0.000 0.973 63 L HN -0.054 nan 8.230 nan 0.000 0.461 64 D N 0.261 120.514 120.400 -0.245 0.000 2.520 64 D HA -0.084 4.556 4.640 -0.000 0.000 0.243 64 D C 0.584 176.743 176.300 -0.235 0.000 1.160 64 D CA 0.786 54.625 54.000 -0.268 0.000 0.877 64 D CB 0.140 40.707 40.800 -0.389 0.000 1.150 64 D HN 0.183 nan 8.370 nan 0.000 0.494 65 H N 1.332 120.457 119.070 0.090 0.000 3.428 65 H HA -0.173 4.383 4.556 -0.000 0.000 0.204 65 H C -0.037 175.305 175.328 0.022 0.000 1.078 65 H CA 0.857 56.935 56.048 0.049 0.000 1.183 65 H CB -1.231 28.549 29.762 0.031 0.000 1.132 65 H HN 0.509 nan 8.280 nan 0.000 0.323 66 R N 1.022 121.575 120.500 0.089 0.000 2.720 66 R HA 0.315 4.655 4.340 -0.000 0.000 0.272 66 R C 0.649 176.966 176.300 0.028 0.000 0.991 66 R CA -0.941 55.178 56.100 0.031 0.000 1.010 66 R CB 1.220 31.499 30.300 -0.034 0.000 1.141 66 R HN 0.020 nan 8.270 nan 0.000 0.494 67 N N 2.651 121.356 118.700 0.008 0.000 2.405 67 N HA 0.017 4.757 4.740 -0.000 0.000 0.260 67 N C 0.936 176.451 175.510 0.009 0.000 1.152 67 N CA 0.077 53.134 53.050 0.011 0.000 0.948 67 N CB 0.727 39.206 38.487 -0.013 0.000 1.111 67 N HN 0.531 nan 8.380 nan 0.000 0.485 68 L N 3.134 124.396 121.223 0.065 0.000 2.265 68 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 68 L C 1.140 178.097 176.870 0.145 0.000 1.117 68 L CA 0.768 55.690 54.840 0.136 0.000 0.782 68 L CB -0.273 41.901 42.059 0.192 0.000 0.914 68 L HN 0.473 nan 8.230 nan 0.000 0.441 69 N N -0.141 118.589 118.700 0.051 0.000 2.550 69 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 69 N C 1.382 176.838 175.510 -0.089 0.000 1.110 69 N CA 0.402 53.422 53.050 -0.050 0.000 0.912 69 N CB -0.050 38.293 38.487 -0.240 0.000 0.968 69 N HN 0.250 nan 8.380 nan 0.000 0.448 70 N N -0.209 118.442 118.700 -0.082 0.000 2.392 70 N HA 0.174 4.914 4.740 -0.000 0.000 0.177 70 N C 1.043 176.458 175.510 -0.158 0.000 1.066 70 N CA 0.468 53.451 53.050 -0.111 0.000 0.895 70 N CB 0.539 38.965 38.487 -0.101 0.000 0.988 70 N HN 0.336 nan 8.380 nan 0.000 0.457 71 I N -1.452 118.994 120.570 -0.208 0.000 3.445 71 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 71 I C -0.343 175.401 176.117 -0.622 0.000 1.198 71 I CA 0.376 61.392 61.300 -0.473 0.000 1.417 71 I CB 0.261 37.836 38.000 -0.708 0.000 1.205 71 I HN -0.194 nan 8.210 nan 0.000 0.448 72 F N 0.738 120.603 119.950 -0.142 0.000 2.508 72 F HA 0.281 4.808 4.527 0.000 0.000 0.325 72 F C 1.281 177.080 175.800 -0.001 0.000 1.090 72 F CA -0.689 57.262 58.000 -0.081 0.000 0.945 72 F CB 1.414 40.376 39.000 -0.064 0.000 1.156 72 F HN -0.253 nan 8.300 nan 0.000 0.463 73 E N 1.431 121.763 120.200 0.220 0.000 2.106 73 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 73 E C -0.045 176.752 176.600 0.329 0.000 0.984 73 E CA 1.327 57.854 56.400 0.212 0.000 0.806 73 E CB 0.005 29.799 29.700 0.157 0.000 0.750 73 E HN 0.461 nan 8.360 nan 0.000 0.458 74 N N -0.144 118.729 118.700 0.289 0.000 2.640 74 N HA 0.190 4.930 4.740 -0.000 0.000 0.262 74 N C -2.694 172.914 175.510 0.162 0.000 1.174 74 N CA -1.861 51.344 53.050 0.259 0.000 0.791 74 N CB 1.656 40.223 38.487 0.133 0.000 1.279 74 N HN -0.130 nan 8.380 nan 0.000 0.535 75 P HA 0.028 nan 4.420 nan 0.000 0.262 75 P C -0.119 177.186 177.300 0.008 0.000 1.647 75 P CA -0.002 63.099 63.100 0.002 0.000 0.865 75 P CB -0.985 30.835 31.700 0.200 0.000 1.834 76 T N -3.326 111.210 114.554 -0.029 0.000 2.856 76 T HA 0.077 4.427 4.350 -0.000 0.000 0.306 76 T C 1.439 176.128 174.700 -0.018 0.000 1.062 76 T CA 0.013 62.115 62.100 0.004 0.000 1.083 76 T CB 0.057 68.920 68.868 -0.008 0.000 0.984 76 T HN -0.047 nan 8.240 nan 0.000 0.542 77 T N 1.211 115.798 114.554 0.055 0.000 2.881 77 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 77 T C 1.724 176.418 174.700 -0.010 0.000 1.068 77 T CA 1.615 63.751 62.100 0.061 0.000 1.131 77 T CB -0.306 68.617 68.868 0.092 0.000 0.871 77 T HN 0.740 nan 8.240 nan 0.000 0.479 78 E N 1.163 121.347 120.200 -0.026 0.000 2.072 78 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 78 E C 2.277 178.863 176.600 -0.023 0.000 0.982 78 E CA 0.667 57.050 56.400 -0.028 0.000 0.803 78 E CB -0.120 29.562 29.700 -0.029 0.000 0.755 78 E HN 0.273 nan 8.360 nan 0.000 0.453 79 N N 0.239 118.900 118.700 -0.066 0.000 2.244 79 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 79 N C 1.699 177.116 175.510 -0.156 0.000 1.016 79 N CA 0.799 53.806 53.050 -0.073 0.000 0.866 79 N CB -0.006 38.422 38.487 -0.100 0.000 0.980 79 N HN 0.205 nan 8.380 nan 0.000 0.430 80 I N 0.663 121.027 120.570 -0.343 0.000 2.233 80 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 80 I C 2.279 178.458 176.117 0.103 0.000 1.093 80 I CA 0.801 61.904 61.300 -0.328 0.000 1.380 80 I CB -0.298 37.483 38.000 -0.366 0.000 1.067 80 I HN 0.033 nan 8.210 nan 0.000 0.413 81 A N 1.204 124.069 122.820 0.075 0.000 1.883 81 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 81 A C 2.321 180.016 177.584 0.186 0.000 1.186 81 A CA 1.468 53.587 52.037 0.135 0.000 0.624 81 A CB -0.948 18.098 19.000 0.075 0.000 0.822 81 A HN 0.358 nan 8.150 nan 0.000 0.444 82 L N -2.567 118.758 121.223 0.171 0.000 2.012 82 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 82 L C 2.556 179.567 176.870 0.235 0.000 1.073 82 L CA 1.923 56.888 54.840 0.208 0.000 0.748 82 L CB -0.541 41.621 42.059 0.172 0.000 0.891 82 L HN 0.782 nan 8.230 nan 0.000 0.431 83 W N 0.944 122.320 121.300 0.127 0.000 2.363 83 W HA -0.194 4.465 4.660 -0.000 0.000 0.296 83 W C 2.257 178.835 176.519 0.098 0.000 1.212 83 W CA 1.478 58.917 57.345 0.158 0.000 1.260 83 W CB -0.081 29.581 29.460 0.337 0.000 1.131 83 W HN -0.003 nan 8.180 nan 0.000 0.530 84 I N 0.349 120.988 120.570 0.115 0.000 2.252 84 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 84 I C 2.661 178.679 176.117 -0.166 0.000 1.102 84 I CA 1.418 62.644 61.300 -0.124 0.000 1.385 84 I CB -1.364 36.704 38.000 0.113 0.000 1.064 84 I HN 0.155 nan 8.210 nan 0.000 0.414 85 G N 0.838 109.636 108.800 -0.004 0.000 2.446 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 85 G C 1.485 176.259 174.900 -0.211 0.000 1.168 85 G CA 0.788 45.866 45.100 -0.037 0.000 0.771 85 G HN 0.430 nan 8.290 nan 0.000 0.551 86 E N -0.004 120.095 120.200 -0.169 0.000 2.058 86 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 86 E C 2.822 179.238 176.600 -0.305 0.000 0.997 86 E CA 0.611 56.884 56.400 -0.212 0.000 0.801 86 E CB -0.093 29.521 29.700 -0.142 0.000 0.746 86 E HN 0.125 nan 8.360 nan 0.000 0.450 87 R N 0.598 120.821 120.500 -0.461 0.000 2.081 87 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 87 R C 2.341 178.446 176.300 -0.325 0.000 1.131 87 R CA 0.973 56.786 56.100 -0.479 0.000 0.960 87 R CB -0.619 29.204 30.300 -0.796 0.000 0.856 87 R HN 0.303 nan 8.270 nan 0.000 0.436 88 I N 0.236 120.628 120.570 -0.296 0.000 2.163 88 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 88 I C 2.829 178.809 176.117 -0.229 0.000 1.081 88 I CA 1.112 62.277 61.300 -0.224 0.000 1.353 88 I CB -0.385 37.503 38.000 -0.187 0.000 1.054 88 I HN 0.143 nan 8.210 nan 0.000 0.407 89 R N 1.043 121.375 120.500 -0.279 0.000 2.119 89 R HA -0.297 4.043 4.340 -0.000 0.000 0.246 89 R C 1.883 178.053 176.300 -0.216 0.000 1.146 89 R CA 2.564 58.493 56.100 -0.286 0.000 0.962 89 R CB -0.442 29.648 30.300 -0.352 0.000 0.863 89 R HN 0.312 nan 8.270 nan 0.000 0.442 90 D N -0.224 120.056 120.400 -0.200 0.000 2.218 90 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 90 D C 1.142 177.360 176.300 -0.138 0.000 0.976 90 D CA 1.077 54.983 54.000 -0.157 0.000 0.853 90 D CB 0.246 40.954 40.800 -0.153 0.000 0.939 90 D HN 0.110 nan 8.370 nan 0.000 0.481 91 K N -0.449 119.862 120.400 -0.149 0.000 2.354 91 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 91 K C 0.401 176.924 176.600 -0.128 0.000 1.038 91 K CA -0.138 56.075 56.287 -0.124 0.000 1.052 91 K CB 0.470 32.899 32.500 -0.118 0.000 0.861 91 K HN 0.245 nan 8.250 nan 0.000 0.535 92 L N 4.370 125.499 121.223 -0.157 0.000 2.456 92 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 92 L C -1.669 175.081 176.870 -0.200 0.000 1.189 92 L CA -1.449 53.280 54.840 -0.186 0.000 0.846 92 L CB -0.056 41.877 42.059 -0.211 0.000 1.111 92 L HN -0.033 nan 8.230 nan 0.000 0.475 93 P HA 0.054 nan 4.420 nan 0.000 0.270 93 P C -2.186 174.943 177.300 -0.286 0.000 1.223 93 P CA -1.201 61.742 63.100 -0.263 0.000 0.785 93 P CB -0.041 31.420 31.700 -0.399 0.000 0.923 94 P HA -0.087 nan 4.420 nan 0.000 0.239 94 P C 0.591 177.896 177.300 0.009 0.000 1.184 94 P CA 1.019 64.093 63.100 -0.043 0.000 0.760 94 P CB -0.465 31.248 31.700 0.023 0.000 0.884 95 Y N -0.936 119.347 120.300 -0.028 0.000 2.458 95 Y HA 0.407 4.957 4.550 -0.000 0.000 0.256 95 Y C 0.610 176.498 175.900 -0.020 0.000 1.159 95 Y CA -1.103 56.984 58.100 -0.021 0.000 1.261 95 Y CB -0.604 37.846 38.460 -0.017 0.000 1.119 95 Y HN -0.204 nan 8.280 nan 0.000 0.524 96 V N -0.647 119.097 119.914 -0.284 0.000 3.141 96 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 96 V C -0.851 175.151 176.094 -0.153 0.000 1.157 96 V CA -1.556 60.630 62.300 -0.189 0.000 1.041 96 V CB 2.263 33.921 31.823 -0.275 0.000 1.071 96 V HN 0.259 nan 8.190 nan 0.000 0.441 97 K N 1.565 121.902 120.400 -0.106 0.000 2.426 97 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 97 K C -1.498 175.030 176.600 -0.119 0.000 0.941 97 K CA -0.894 55.324 56.287 -0.115 0.000 0.808 97 K CB 2.422 34.883 32.500 -0.065 0.000 1.265 97 K HN 0.783 nan 8.250 nan 0.000 0.432 98 L N 3.156 124.254 121.223 -0.209 0.000 2.418 98 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 98 L C 0.772 177.593 176.870 -0.082 0.000 1.135 98 L CA 0.581 55.278 54.840 -0.238 0.000 0.870 98 L CB 0.812 42.551 42.059 -0.533 0.000 1.154 98 L HN 0.949 nan 8.230 nan 0.000 0.462 99 K N 4.486 124.939 120.400 0.088 0.000 2.262 99 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 99 K C 0.214 177.055 176.600 0.401 0.000 1.058 99 K CA 0.594 57.020 56.287 0.231 0.000 0.974 99 K CB 0.279 32.864 32.500 0.141 0.000 0.910 99 K HN 0.647 nan 8.250 nan 0.000 0.484 100 R N -0.181 120.524 120.500 0.342 0.000 2.604 100 R HA 0.444 4.784 4.340 -0.000 0.000 0.270 100 R C -1.884 174.609 176.300 0.321 0.000 1.052 100 R CA -0.671 55.630 56.100 0.335 0.000 0.902 100 R CB 2.012 32.419 30.300 0.179 0.000 1.233 100 R HN -0.066 nan 8.270 nan 0.000 0.455 101 V N 4.053 124.157 119.914 0.318 0.000 2.525 101 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 101 V C -0.847 175.322 176.094 0.125 0.000 1.034 101 V CA -0.707 61.741 62.300 0.247 0.000 0.863 101 V CB 2.015 34.039 31.823 0.335 0.000 0.999 101 V HN 0.499 nan 8.190 nan 0.000 0.423 102 V N 6.255 126.239 119.914 0.116 0.000 2.407 102 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 102 V C -0.589 175.524 176.094 0.031 0.000 1.018 102 V CA -0.577 61.732 62.300 0.014 0.000 0.842 102 V CB 1.693 33.573 31.823 0.095 0.000 0.996 102 V HN 0.643 nan 8.190 nan 0.000 0.426 103 L N 5.783 126.950 121.223 -0.094 0.000 2.298 103 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 103 L C -1.255 175.552 176.870 -0.105 0.000 1.013 103 L CA -0.174 54.693 54.840 0.045 0.000 0.824 103 L CB 1.110 43.247 42.059 0.130 0.000 1.221 103 L HN 0.619 nan 8.230 nan 0.000 0.418 104 W N 3.732 125.142 121.300 0.184 0.000 2.433 104 W HA 0.447 5.107 4.660 -0.000 0.000 0.315 104 W C 0.066 176.584 176.519 -0.001 0.000 1.087 104 W CA -0.449 56.971 57.345 0.125 0.000 1.205 104 W CB 1.172 30.744 29.460 0.186 0.000 1.288 104 W HN 0.493 nan 8.180 nan 0.000 0.504 105 E N 3.106 123.349 120.200 0.072 0.000 2.042 105 E HA 0.458 4.808 4.350 -0.000 0.000 0.260 105 E C 0.742 177.195 176.600 -0.245 0.000 0.975 105 E CA 0.296 56.437 56.400 -0.432 0.000 0.799 105 E CB -0.289 29.202 29.700 -0.349 0.000 1.131 105 E HN 0.686 nan 8.360 nan 0.000 0.423 106 G N 3.594 112.292 108.800 -0.169 0.000 2.568 106 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 106 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 106 G C 0.271 175.349 174.900 0.298 0.000 1.321 106 G CA -0.007 45.151 45.100 0.096 0.000 0.893 106 G HN 0.524 nan 8.290 nan 0.000 0.569 107 K N -0.047 120.436 120.400 0.137 0.000 2.360 107 K HA 0.170 4.489 4.320 -0.000 0.000 0.196 107 K C 1.172 177.741 176.600 -0.051 0.000 1.049 107 K CA 0.573 56.802 56.287 -0.097 0.000 1.049 107 K CB 0.361 32.714 32.500 -0.246 0.000 0.881 107 K HN 0.412 nan 8.250 nan 0.000 0.542 108 D N 0.690 121.153 120.400 0.105 0.000 2.271 108 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 108 D C 0.090 176.563 176.300 0.290 0.000 0.967 108 D CA 0.734 54.820 54.000 0.144 0.000 0.867 108 D CB 0.297 41.147 40.800 0.082 0.000 0.960 108 D HN 0.097 nan 8.370 nan 0.000 0.509 109 N N 0.136 119.032 118.700 0.327 0.000 2.295 109 N HA 0.547 5.287 4.740 -0.000 0.000 0.293 109 N C -0.209 175.375 175.510 0.124 0.000 1.040 109 N CA -0.327 52.849 53.050 0.210 0.000 0.840 109 N CB 2.830 41.362 38.487 0.075 0.000 1.468 109 N HN -0.004 nan 8.380 nan 0.000 0.478 110 G N -0.283 108.347 108.800 -0.282 0.000 2.708 110 G HA2 0.601 4.561 3.960 -0.000 0.000 0.289 110 G HA3 0.601 4.561 3.960 -0.000 0.000 0.289 110 G C -1.555 173.027 174.900 -0.530 0.000 1.416 110 G CA -0.374 44.310 45.100 -0.692 0.000 0.829 110 G HN 0.273 nan 8.290 nan 0.000 0.480 111 V N 0.170 119.812 119.914 -0.453 0.000 2.604 111 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 111 V C -0.474 175.453 176.094 -0.279 0.000 1.043 111 V CA -0.673 61.460 62.300 -0.278 0.000 0.888 111 V CB 1.732 33.469 31.823 -0.144 0.000 0.995 111 V HN 0.855 nan 8.190 nan 0.000 0.429 112 E N 4.698 124.765 120.200 -0.222 0.000 2.165 112 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 112 E C -1.721 174.771 176.600 -0.181 0.000 0.889 112 E CA -0.582 55.715 56.400 -0.172 0.000 0.756 112 E CB 1.439 31.053 29.700 -0.144 0.000 1.131 112 E HN 0.625 nan 8.360 nan 0.000 0.411 113 L N 4.016 125.120 121.223 -0.199 0.000 2.313 113 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 113 L C -0.270 176.271 176.870 -0.548 0.000 1.013 113 L CA -0.661 53.918 54.840 -0.435 0.000 0.816 113 L CB 1.778 43.556 42.059 -0.467 0.000 1.236 113 L HN 0.625 nan 8.230 nan 0.000 0.419 114 E N 3.023 122.829 120.200 -0.656 0.000 2.272 114 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 114 E C -1.577 174.729 176.600 -0.489 0.000 0.877 114 E CA -0.614 55.557 56.400 -0.381 0.000 0.755 114 E CB 2.048 31.657 29.700 -0.152 0.000 1.192 114 E HN 0.410 nan 8.360 nan 0.000 0.422 115 W N 0.000 121.300 121.300 0.000 0.000 2.388 115 W HA 0.000 4.660 4.660 0.000 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