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 3dwp_1_E DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.705 176.600 0.175 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.517 29.700 -0.305 0.000 0.812 2 W N 2.100 123.459 121.300 0.099 0.000 3.573 2 W HA 0.461 5.121 4.660 0.001 0.000 0.306 2 W C 0.459 177.141 176.519 0.272 0.000 1.227 2 W CA 0.078 57.515 57.345 0.155 0.000 1.212 2 W CB 1.229 30.720 29.460 0.053 0.000 1.331 2 W HN 0.547 nan 8.180 nan 0.000 0.524 3 T N 2.717 117.253 114.554 -0.031 0.000 2.684 3 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 3 T C 1.435 175.538 174.700 -0.995 0.000 1.032 3 T CA 2.582 64.359 62.100 -0.538 0.000 1.155 3 T CB -0.513 68.012 68.868 -0.572 0.000 0.857 3 T HN 0.676 nan 8.240 nan 0.000 0.457 4 G N 1.330 108.812 108.800 -2.196 0.000 3.181 4 G HA2 0.100 4.059 3.960 -0.001 0.000 0.219 4 G HA3 0.100 4.059 3.960 -0.001 0.000 0.219 4 G C -0.132 174.212 174.900 -0.926 0.000 1.182 4 G CA -0.334 43.543 45.100 -2.037 0.000 0.791 4 G HN 0.339 nan 8.290 nan 0.000 0.537 5 D N 0.799 120.975 120.400 -0.374 0.000 2.400 5 D HA 0.284 4.923 4.640 -0.001 0.000 0.238 5 D C 0.693 176.957 176.300 -0.061 0.000 1.157 5 D CA 0.204 54.197 54.000 -0.013 0.000 0.889 5 D CB 1.252 42.109 40.800 0.095 0.000 1.199 5 D HN 0.104 nan 8.370 nan 0.000 0.436 6 A N 3.371 126.193 122.820 0.002 0.000 2.990 6 A HA 0.266 4.586 4.320 -0.001 0.000 0.282 6 A C 0.328 177.899 177.584 -0.021 0.000 1.688 6 A CA 0.004 52.033 52.037 -0.013 0.000 1.391 6 A CB -0.402 18.607 19.000 0.014 0.000 1.112 6 A HN 0.402 nan 8.150 nan 0.000 0.588 7 R N 0.491 120.959 120.500 -0.054 0.000 2.781 7 R HA 0.334 4.673 4.340 -0.001 0.000 0.269 7 R C -1.557 174.669 176.300 -0.124 0.000 1.025 7 R CA -1.161 54.900 56.100 -0.065 0.000 0.914 7 R CB 1.037 31.308 30.300 -0.048 0.000 1.236 7 R HN 0.404 nan 8.270 nan 0.000 0.465 8 D N 0.367 120.683 120.400 -0.139 0.000 2.424 8 D HA 0.380 5.019 4.640 -0.001 0.000 0.244 8 D C 0.234 176.229 176.300 -0.510 0.000 1.134 8 D CA 0.853 54.701 54.000 -0.254 0.000 0.881 8 D CB 1.534 42.250 40.800 -0.140 0.000 1.191 8 D HN 0.666 nan 8.370 nan 0.000 0.445 9 G N 0.124 108.373 108.800 -0.919 0.000 2.561 9 G HA2 0.621 4.581 3.960 -0.001 0.000 0.310 9 G HA3 0.621 4.581 3.960 -0.001 0.000 0.310 9 G C -1.425 173.117 174.900 -0.597 0.000 1.292 9 G CA -0.736 43.954 45.100 -0.683 0.000 0.811 9 G HN 0.494 nan 8.290 nan 0.000 0.482 10 M N -1.654 117.895 119.600 -0.086 0.000 2.471 10 M HA 0.773 5.252 4.480 -0.001 0.000 0.284 10 M C -2.262 174.261 176.300 0.372 0.000 1.203 10 M CA -0.735 54.594 55.300 0.048 0.000 0.915 10 M CB 2.510 34.903 32.600 -0.345 0.000 1.734 10 M HN 0.298 nan 8.290 nan 0.000 0.485 11 F N 1.177 121.119 119.950 -0.012 0.000 2.477 11 F HA 0.666 5.191 4.527 -0.003 0.000 0.335 11 F C -0.144 175.596 175.800 -0.100 0.000 1.130 11 F CA -0.568 57.411 58.000 -0.036 0.000 0.948 11 F CB 2.447 41.432 39.000 -0.025 0.000 1.154 11 F HN 0.713 nan 8.300 nan 0.000 0.439 12 S N 1.045 116.743 115.700 -0.003 0.000 2.654 12 S HA 0.562 5.032 4.470 -0.001 0.000 0.283 12 S C 0.506 175.092 174.600 -0.024 0.000 1.180 12 S CA -0.175 57.998 58.200 -0.045 0.000 1.021 12 S CB 1.375 64.530 63.200 -0.075 0.000 1.018 12 S HN 1.118 nan 8.310 nan 0.000 0.532 13 G N 0.602 109.382 108.800 -0.033 0.000 2.338 13 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.296 13 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.296 13 G C -0.242 174.655 174.900 -0.005 0.000 1.040 13 G CA -0.001 45.082 45.100 -0.028 0.000 1.004 13 G HN 0.614 nan 8.290 nan 0.000 0.509 14 V N 0.115 120.031 119.914 0.003 0.000 2.394 14 V HA 0.496 4.616 4.120 -0.001 0.000 0.282 14 V C 0.700 176.800 176.094 0.010 0.000 1.031 14 V CA -0.868 61.451 62.300 0.032 0.000 0.881 14 V CB 1.956 33.819 31.823 0.067 0.000 0.982 14 V HN 0.240 nan 8.190 nan 0.000 0.451 15 V N 6.505 126.434 119.914 0.025 0.000 2.406 15 V HA 0.358 4.477 4.120 -0.001 0.000 0.272 15 V C 0.248 176.391 176.094 0.082 0.000 1.043 15 V CA -0.348 61.971 62.300 0.033 0.000 0.915 15 V CB 1.357 33.190 31.823 0.017 0.000 0.988 15 V HN 0.654 nan 8.190 nan 0.000 0.466 16 I N 5.492 126.143 120.570 0.136 0.000 2.494 16 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 16 I C 1.457 177.764 176.117 0.318 0.000 1.106 16 I CA 0.350 61.793 61.300 0.238 0.000 1.369 16 I CB 1.018 39.224 38.000 0.343 0.000 1.410 16 I HN 0.852 nan 8.210 nan 0.000 0.523 17 T N 1.649 116.370 114.554 0.278 0.000 2.969 17 T HA 0.213 4.563 4.350 -0.001 0.000 0.250 17 T C 0.688 175.621 174.700 0.387 0.000 1.021 17 T CA -0.129 62.142 62.100 0.286 0.000 1.003 17 T CB 0.502 69.456 68.868 0.144 0.000 1.040 17 T HN 0.376 nan 8.240 nan 0.000 0.492 18 Q N 0.053 120.016 119.800 0.273 0.000 2.394 18 Q HA 0.678 5.018 4.340 -0.001 0.000 0.273 18 Q C -2.012 174.057 176.000 0.114 0.000 1.089 18 Q CA -0.813 55.093 55.803 0.172 0.000 0.812 18 Q CB 2.806 31.603 28.738 0.099 0.000 1.353 18 Q HN 0.446 nan 8.270 nan 0.000 0.438 19 F N 1.014 120.892 119.950 -0.119 0.000 2.574 19 F HA 0.367 4.894 4.527 0.000 0.000 0.313 19 F C -0.978 174.848 175.800 0.043 0.000 1.130 19 F CA -0.600 57.334 58.000 -0.109 0.000 0.936 19 F CB 1.650 40.383 39.000 -0.444 0.000 1.219 19 F HN 0.660 nan 8.300 nan 0.000 0.445 20 H N 2.273 121.431 119.070 0.145 0.000 2.717 20 H HA 0.615 5.171 4.556 0.000 0.000 0.366 20 H C -1.538 173.910 175.328 0.200 0.000 1.132 20 H CA -0.267 55.875 56.048 0.156 0.000 1.180 20 H CB 2.303 32.106 29.762 0.070 0.000 1.678 20 H HN 0.523 nan 8.280 nan 0.000 0.537 21 T N 3.253 117.491 114.554 -0.527 0.000 2.886 21 T HA 0.675 5.025 4.350 -0.001 0.000 0.292 21 T C -0.473 173.690 174.700 -0.896 0.000 1.012 21 T CA 0.117 61.929 62.100 -0.479 0.000 0.982 21 T CB 1.069 69.931 68.868 -0.010 0.000 1.018 21 T HN 0.942 nan 8.240 nan 0.000 0.451 22 G N 1.770 109.904 108.800 -1.109 0.000 2.706 22 G HA2 0.649 4.609 3.960 -0.001 0.000 0.307 22 G HA3 0.649 4.609 3.960 -0.001 0.000 0.307 22 G C -1.924 172.581 174.900 -0.658 0.000 1.307 22 G CA -0.485 44.112 45.100 -0.839 0.000 0.790 22 G HN 0.699 nan 8.290 nan 0.000 0.503 23 Q N -0.697 119.023 119.800 -0.133 0.000 2.315 23 Q HA 0.691 5.030 4.340 -0.001 0.000 0.273 23 Q C -2.015 174.144 176.000 0.265 0.000 1.053 23 Q CA -0.779 55.066 55.803 0.070 0.000 0.817 23 Q CB 2.751 31.480 28.738 -0.016 0.000 1.326 23 Q HN 0.655 nan 8.270 nan 0.000 0.423 24 I N 2.745 123.440 120.570 0.208 0.000 2.619 24 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 24 I C -1.077 175.004 176.117 -0.059 0.000 1.100 24 I CA -0.146 61.186 61.300 0.054 0.000 1.043 24 I CB 1.837 39.817 38.000 -0.033 0.000 1.239 24 I HN 0.891 nan 8.210 nan 0.000 0.420 25 D N 5.041 125.387 120.400 -0.090 0.000 2.686 25 D HA -0.288 4.352 4.640 -0.001 0.000 0.235 25 D C 0.471 176.726 176.300 -0.075 0.000 1.160 25 D CA 1.759 55.698 54.000 -0.101 0.000 0.645 25 D CB -0.832 39.884 40.800 -0.140 0.000 1.039 25 D HN 0.896 nan 8.370 nan 0.000 0.423 26 N N -1.416 117.251 118.700 -0.056 0.000 2.800 26 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 26 N C -1.270 174.197 175.510 -0.071 0.000 1.078 26 N CA 1.801 54.818 53.050 -0.054 0.000 0.804 26 N CB -0.436 38.021 38.487 -0.049 0.000 1.135 26 N HN 0.607 nan 8.380 nan 0.000 0.565 27 K N 0.393 120.745 120.400 -0.080 0.000 2.376 27 K HA 0.459 4.779 4.320 -0.001 0.000 0.257 27 K C -2.607 173.919 176.600 -0.123 0.000 0.939 27 K CA -1.840 54.372 56.287 -0.125 0.000 0.809 27 K CB 2.105 34.523 32.500 -0.137 0.000 1.121 27 K HN 0.005 nan 8.250 nan 0.000 0.425 28 P HA -0.005 nan 4.420 nan 0.000 0.271 28 P C -1.377 175.762 177.300 -0.268 0.000 1.218 28 P CA -0.012 62.937 63.100 -0.252 0.000 0.780 28 P CB 0.263 31.790 31.700 -0.290 0.000 0.901 29 Y N 1.089 121.355 120.300 -0.056 0.000 2.615 29 Y HA 0.789 5.339 4.550 -0.000 0.000 0.341 29 Y C -1.214 174.904 175.900 0.363 0.000 1.089 29 Y CA -1.826 56.344 58.100 0.116 0.000 1.049 29 Y CB 1.265 39.675 38.460 -0.084 0.000 1.296 29 Y HN 0.405 nan 8.280 nan 0.000 0.470 30 F N -0.497 119.702 119.950 0.415 0.000 2.588 30 F HA 0.892 5.419 4.527 0.000 0.000 0.314 30 F C -1.588 174.334 175.800 0.204 0.000 1.069 30 F CA -1.509 56.600 58.000 0.181 0.000 0.931 30 F CB 1.484 40.611 39.000 0.212 0.000 1.260 30 F HN 0.723 nan 8.300 nan 0.000 0.465 31 c N 3.174 121.808 118.600 0.057 0.000 2.634 31 c HA 0.832 5.401 4.570 -0.001 0.000 0.313 31 c C -0.153 173.838 174.090 -0.165 0.000 1.198 31 c CA -0.983 55.303 56.329 -0.072 0.000 1.605 31 c CB 1.152 43.703 42.510 0.069 0.000 2.196 31 c HN 0.905 nan 8.230 nan 0.000 0.486 32 I N -0.325 120.151 120.570 -0.156 0.000 2.740 32 I HA 0.762 4.932 4.170 -0.001 0.000 0.303 32 I C -0.666 175.418 176.117 -0.054 0.000 1.044 32 I CA -0.321 60.901 61.300 -0.130 0.000 1.064 32 I CB 1.873 39.837 38.000 -0.061 0.000 1.249 32 I HN 0.543 nan 8.210 nan 0.000 0.433 33 E N 2.578 122.774 120.200 -0.006 0.000 2.317 33 E HA 0.758 5.107 4.350 -0.001 0.000 0.270 33 E C -1.325 175.297 176.600 0.038 0.000 0.885 33 E CA -0.739 55.654 56.400 -0.012 0.000 0.760 33 E CB 2.618 32.310 29.700 -0.012 0.000 1.227 33 E HN 1.032 nan 8.360 nan 0.000 0.434 34 G N 2.351 111.158 108.800 0.011 0.000 2.692 34 G HA2 0.508 4.467 3.960 -0.001 0.000 0.291 34 G HA3 0.508 4.467 3.960 -0.001 0.000 0.291 34 G C -1.326 173.594 174.900 0.034 0.000 1.423 34 G CA -0.597 44.529 45.100 0.044 0.000 0.843 34 G HN 0.277 nan 8.290 nan 0.000 0.486 35 K N 0.218 120.649 120.400 0.051 0.000 2.375 35 K HA 0.343 4.663 4.320 -0.001 0.000 0.249 35 K C -0.727 175.909 176.600 0.060 0.000 0.942 35 K CA -0.728 55.593 56.287 0.057 0.000 0.806 35 K CB 2.571 35.096 32.500 0.041 0.000 1.227 35 K HN 0.721 nan 8.250 nan 0.000 0.430 36 Q N 0.464 120.306 119.800 0.071 0.000 2.824 36 Q HA 0.186 4.525 4.340 -0.001 0.000 0.371 36 Q C 0.435 176.444 176.000 0.014 0.000 1.071 36 Q CA -0.227 55.602 55.803 0.042 0.000 1.064 36 Q CB 0.546 29.312 28.738 0.046 0.000 1.332 36 Q HN 0.850 nan 8.270 nan 0.000 0.445 37 S N 0.692 116.399 115.700 0.011 0.000 1.637 37 S HA -0.425 4.044 4.470 -0.001 0.000 0.232 37 S C 1.618 176.217 174.600 -0.002 0.000 0.808 37 S CA 1.502 59.702 58.200 0.000 0.000 1.437 37 S CB -1.834 61.362 63.200 -0.008 0.000 1.838 37 S HN 1.037 nan 8.310 nan 0.000 0.525 38 A N 2.314 125.129 122.820 -0.007 0.000 2.225 38 A HA 0.459 4.779 4.320 -0.001 0.000 0.215 38 A C 2.629 180.215 177.584 0.002 0.000 1.164 38 A CA 1.640 53.672 52.037 -0.008 0.000 0.710 38 A CB -1.745 17.242 19.000 -0.021 0.000 0.780 38 A HN 2.671 nan 8.150 nan 0.000 0.473 39 G N -0.828 107.979 108.800 0.012 0.000 2.184 39 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 39 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 39 G C 0.438 175.360 174.900 0.037 0.000 0.975 39 G CA 0.567 45.680 45.100 0.022 0.000 0.642 39 G HN 1.438 nan 8.290 nan 0.000 0.536 40 S N -0.360 115.368 115.700 0.047 0.000 2.560 40 S HA 0.549 5.018 4.470 -0.001 0.000 0.284 40 S C 0.316 175.007 174.600 0.151 0.000 1.327 40 S CA 0.517 58.775 58.200 0.096 0.000 1.055 40 S CB 2.010 65.262 63.200 0.086 0.000 0.868 40 S HN 1.057 nan 8.310 nan 0.000 0.506 41 S N 0.837 116.622 115.700 0.141 0.000 2.532 41 S HA 0.744 5.214 4.470 -0.001 0.000 0.301 41 S C -1.036 173.496 174.600 -0.113 0.000 1.083 41 S CA -0.828 57.395 58.200 0.037 0.000 1.025 41 S CB 0.735 63.932 63.200 -0.006 0.000 1.056 41 S HN 0.714 nan 8.310 nan 0.000 0.494 42 I N 2.769 123.197 120.570 -0.237 0.000 2.569 42 I HA 0.566 4.736 4.170 -0.001 0.000 0.290 42 I C -0.928 174.994 176.117 -0.325 0.000 1.088 42 I CA 0.233 61.223 61.300 -0.516 0.000 1.047 42 I CB 2.133 39.550 38.000 -0.973 0.000 1.237 42 I HN 0.540 nan 8.210 nan 0.000 0.421 43 S N 5.451 120.955 115.700 -0.326 0.000 2.501 43 S HA 0.985 5.455 4.470 -0.001 0.000 0.301 43 S C -0.878 173.603 174.600 -0.197 0.000 1.096 43 S CA -0.468 57.610 58.200 -0.203 0.000 1.063 43 S CB 1.711 64.822 63.200 -0.148 0.000 1.042 43 S HN 0.896 nan 8.310 nan 0.000 0.494 44 A N 1.369 124.126 122.820 -0.106 0.000 2.566 44 A HA 0.676 4.996 4.320 -0.001 0.000 0.297 44 A C -1.051 176.525 177.584 -0.013 0.000 1.059 44 A CA -0.618 51.404 52.037 -0.024 0.000 0.691 44 A CB 0.654 19.637 19.000 -0.029 0.000 1.282 44 A HN 0.827 nan 8.150 nan 0.000 0.401 45 c N 0.720 119.407 118.600 0.145 0.000 2.493 45 c HA 0.893 5.463 4.570 -0.001 0.000 0.326 45 c C 0.707 174.859 174.090 0.104 0.000 1.200 45 c CA -0.600 55.746 56.329 0.027 0.000 1.739 45 c CB 1.426 43.976 42.510 0.066 0.000 2.300 45 c HN 0.937 nan 8.230 nan 0.000 0.500 46 S N 2.528 118.067 115.700 -0.268 0.000 2.482 46 S HA 0.783 5.252 4.470 -0.001 0.000 0.303 46 S C -0.914 173.850 174.600 0.273 0.000 1.091 46 S CA -0.443 57.811 58.200 0.091 0.000 1.057 46 S CB 0.788 64.013 63.200 0.041 0.000 1.031 46 S HN 0.812 nan 8.310 nan 0.000 0.485 47 M N 4.852 124.640 119.600 0.315 0.000 2.259 47 M HA 0.444 4.924 4.480 -0.001 0.000 0.304 47 M C -0.833 175.465 176.300 -0.004 0.000 1.019 47 M CA -0.627 54.696 55.300 0.037 0.000 0.922 47 M CB 1.511 33.906 32.600 -0.343 0.000 1.600 47 M HN 0.676 nan 8.290 nan 0.000 0.433 48 K N 3.881 123.982 120.400 -0.498 0.000 2.451 48 K HA 0.050 4.370 4.320 -0.001 0.000 0.280 48 K C -0.179 176.342 176.600 -0.132 0.000 1.020 48 K CA 0.494 56.538 56.287 -0.405 0.000 1.008 48 K CB 0.311 32.329 32.500 -0.804 0.000 0.917 48 K HN 0.910 nan 8.250 nan 0.000 0.478 49 N N 1.013 119.711 118.700 -0.003 0.000 2.776 49 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 49 N C -0.745 174.789 175.510 0.040 0.000 1.112 49 N CA 1.321 54.380 53.050 0.015 0.000 0.733 49 N CB -1.665 36.807 38.487 -0.025 0.000 1.097 49 N HN 0.707 nan 8.380 nan 0.000 0.558 50 S N -1.386 114.379 115.700 0.109 0.000 2.592 50 S HA 0.407 4.877 4.470 -0.001 0.000 0.271 50 S C 1.698 176.358 174.600 0.100 0.000 1.326 50 S CA 0.073 58.370 58.200 0.162 0.000 1.024 50 S CB 2.031 65.461 63.200 0.382 0.000 0.921 50 S HN 0.379 nan 8.310 nan 0.000 0.527 51 S N 1.648 117.382 115.700 0.057 0.000 2.368 51 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 51 S C 1.670 176.230 174.600 -0.066 0.000 1.044 51 S CA 1.615 59.809 58.200 -0.009 0.000 1.062 51 S CB -1.065 62.120 63.200 -0.026 0.000 0.931 51 S HN 1.164 nan 8.310 nan 0.000 0.440 52 V N -0.852 118.991 119.914 -0.120 0.000 2.521 52 V HA 0.317 4.437 4.120 -0.001 0.000 0.239 52 V C 1.343 177.184 176.094 -0.421 0.000 1.053 52 V CA 0.658 62.737 62.300 -0.369 0.000 1.073 52 V CB -0.537 30.948 31.823 -0.564 0.000 0.746 52 V HN 0.708 nan 8.190 nan 0.000 0.476 53 W N 0.885 122.218 121.300 0.056 0.000 3.330 53 W HA 0.477 5.137 4.660 -0.000 0.000 0.348 53 W C 2.086 178.712 176.519 0.179 0.000 1.205 53 W CA 0.234 57.643 57.345 0.106 0.000 1.841 53 W CB -0.346 29.169 29.460 0.091 0.000 1.084 53 W HN 0.325 nan 8.180 nan 0.000 0.665 54 G N 0.795 109.774 108.800 0.298 0.000 2.443 54 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.219 54 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.219 54 G C 1.705 176.764 174.900 0.266 0.000 1.131 54 G CA 1.007 46.273 45.100 0.277 0.000 0.775 54 G HN 0.276 nan 8.290 nan 0.000 0.547 55 A N 1.059 124.005 122.820 0.211 0.000 2.070 55 A HA 0.054 4.374 4.320 -0.001 0.000 0.220 55 A C 2.478 180.208 177.584 0.242 0.000 1.159 55 A CA 2.120 54.268 52.037 0.185 0.000 0.656 55 A CB -0.335 18.739 19.000 0.122 0.000 0.800 55 A HN 0.710 nan 8.150 nan 0.000 0.453 56 S N -1.926 113.960 115.700 0.311 0.000 2.557 56 S HA 0.120 4.590 4.470 -0.001 0.000 0.223 56 S C 1.288 176.111 174.600 0.371 0.000 0.969 56 S CA 0.258 58.645 58.200 0.312 0.000 0.927 56 S CB -0.716 62.671 63.200 0.312 0.000 0.806 56 S HN 0.449 nan 8.310 nan 0.000 0.489 57 F N 4.254 124.378 119.950 0.291 0.000 2.063 57 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 57 F C 2.507 178.531 175.800 0.374 0.000 1.105 57 F CA 2.233 60.449 58.000 0.360 0.000 1.215 57 F CB -0.760 38.407 39.000 0.279 0.000 0.972 57 F HN 0.424 nan 8.300 nan 0.000 0.483 58 S N -1.627 114.162 115.700 0.149 0.000 2.446 58 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 58 S C 1.849 176.463 174.600 0.023 0.000 1.016 58 S CA 1.104 59.281 58.200 -0.038 0.000 0.943 58 S CB -0.942 62.345 63.200 0.146 0.000 0.786 58 S HN 0.463 nan 8.310 nan 0.000 0.508 59 T N 3.224 117.831 114.554 0.087 0.000 2.737 59 T HA 0.132 4.482 4.350 -0.001 0.000 0.265 59 T C 1.721 176.463 174.700 0.069 0.000 1.038 59 T CA 1.446 63.590 62.100 0.074 0.000 1.144 59 T CB -0.538 68.393 68.868 0.105 0.000 0.866 59 T HN 0.290 nan 8.240 nan 0.000 0.434 60 L N -0.218 121.098 121.223 0.155 0.000 2.083 60 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 60 L C 2.392 179.313 176.870 0.086 0.000 1.083 60 L CA 1.349 56.331 54.840 0.236 0.000 0.752 60 L CB -0.564 41.748 42.059 0.423 0.000 0.899 60 L HN 0.284 nan 8.230 nan 0.000 0.433 61 Y N 1.173 121.275 120.300 -0.331 0.000 2.114 61 Y HA -0.275 4.275 4.550 -0.001 0.000 0.284 61 Y C 2.537 178.172 175.900 -0.441 0.000 1.143 61 Y CA 1.751 59.289 58.100 -0.936 0.000 1.135 61 Y CB -0.287 37.572 38.460 -1.003 0.000 0.980 61 Y HN 0.180 nan 8.280 nan 0.000 0.499 62 N N 0.274 118.788 118.700 -0.309 0.000 2.043 62 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 62 N C 1.862 177.215 175.510 -0.262 0.000 1.037 62 N CA 1.684 54.568 53.050 -0.276 0.000 0.851 62 N CB -0.632 37.795 38.487 -0.099 0.000 1.027 62 N HN 0.410 nan 8.380 nan 0.000 0.422 63 Q N 0.737 120.420 119.800 -0.195 0.000 2.084 63 Q HA 0.085 4.425 4.340 -0.001 0.000 0.202 63 Q C 1.829 177.737 176.000 -0.154 0.000 0.978 63 Q CA 1.715 57.374 55.803 -0.239 0.000 0.844 63 Q CB -0.543 28.123 28.738 -0.120 0.000 0.898 63 Q HN 0.383 nan 8.270 nan 0.000 0.426 64 A N -0.338 122.492 122.820 0.017 0.000 1.930 64 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 64 A C 1.966 179.729 177.584 0.298 0.000 1.175 64 A CA 1.297 53.486 52.037 0.253 0.000 0.627 64 A CB -0.660 18.516 19.000 0.293 0.000 0.815 64 A HN 0.431 nan 8.150 nan 0.000 0.443 65 L N -1.699 119.514 121.223 -0.017 0.000 2.093 65 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 65 L C 2.252 179.088 176.870 -0.057 0.000 1.085 65 L CA 2.089 56.798 54.840 -0.218 0.000 0.755 65 L CB -0.846 40.769 42.059 -0.741 0.000 0.904 65 L HN 0.525 nan 8.230 nan 0.000 0.435 66 Y N -0.773 119.402 120.300 -0.209 0.000 2.097 66 Y HA -0.334 4.215 4.550 -0.001 0.000 0.282 66 Y C 2.141 178.010 175.900 -0.052 0.000 1.152 66 Y CA 2.141 60.120 58.100 -0.203 0.000 1.136 66 Y CB -0.382 37.860 38.460 -0.363 0.000 0.975 66 Y HN 0.199 nan 8.280 nan 0.000 0.498 67 F N -1.179 118.888 119.950 0.195 0.000 2.186 67 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 67 F C 2.298 178.146 175.800 0.079 0.000 1.090 67 F CA 1.069 59.149 58.000 0.132 0.000 1.307 67 F CB -1.637 37.489 39.000 0.211 0.000 1.019 67 F HN 0.206 nan 8.300 nan 0.000 0.489 68 Y N 1.191 121.622 120.300 0.218 0.000 2.165 68 Y HA -0.291 4.258 4.550 -0.001 0.000 0.286 68 Y C 2.426 178.329 175.900 0.005 0.000 1.155 68 Y CA 2.332 60.508 58.100 0.128 0.000 1.164 68 Y CB -0.854 37.705 38.460 0.164 0.000 0.978 68 Y HN 0.009 nan 8.280 nan 0.000 0.513 69 T N -0.960 113.528 114.554 -0.110 0.000 2.737 69 T HA -0.193 4.157 4.350 -0.001 0.000 0.265 69 T C 1.906 176.450 174.700 -0.260 0.000 1.038 69 T CA 2.334 64.288 62.100 -0.243 0.000 1.144 69 T CB -0.899 67.835 68.868 -0.223 0.000 0.866 69 T HN 0.642 nan 8.240 nan 0.000 0.434 70 T N -0.570 113.833 114.554 -0.251 0.000 2.951 70 T HA 0.215 4.565 4.350 -0.001 0.000 0.268 70 T C 1.970 176.608 174.700 -0.103 0.000 1.073 70 T CA 1.160 63.154 62.100 -0.177 0.000 1.134 70 T CB -0.747 68.039 68.868 -0.137 0.000 0.884 70 T HN 0.627 nan 8.240 nan 0.000 0.479 71 G N 1.999 110.748 108.800 -0.085 0.000 2.153 71 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 71 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 71 G C -0.071 174.810 174.900 -0.031 0.000 0.994 71 G CA 0.343 45.400 45.100 -0.073 0.000 0.698 71 G HN 1.129 nan 8.290 nan 0.000 0.521 72 Q N -0.020 119.777 119.800 -0.004 0.000 2.340 72 Q HA 0.555 4.894 4.340 -0.001 0.000 0.249 72 Q C -2.676 173.275 176.000 -0.080 0.000 0.957 72 Q CA -1.794 53.993 55.803 -0.028 0.000 0.882 72 Q CB 0.974 29.715 28.738 0.004 0.000 1.235 72 Q HN 0.223 nan 8.270 nan 0.000 0.439 73 P HA 0.057 nan 4.420 nan 0.000 0.276 73 P C -0.862 176.343 177.300 -0.158 0.000 1.243 73 P CA -0.202 62.847 63.100 -0.085 0.000 0.768 73 P CB 1.060 32.730 31.700 -0.050 0.000 0.856 74 V N 1.227 121.029 119.914 -0.186 0.000 3.158 74 V HA 0.650 4.769 4.120 -0.001 0.000 0.311 74 V C -0.453 175.568 176.094 -0.122 0.000 1.181 74 V CA -1.446 60.694 62.300 -0.268 0.000 1.054 74 V CB 2.279 33.735 31.823 -0.612 0.000 1.085 74 V HN 0.349 nan 8.190 nan 0.000 0.446 75 R N 0.814 121.256 120.500 -0.097 0.000 2.312 75 R HA 0.704 5.043 4.340 -0.001 0.000 0.311 75 R C -1.496 174.769 176.300 -0.059 0.000 1.004 75 R CA -0.651 55.384 56.100 -0.108 0.000 0.902 75 R CB 1.258 31.432 30.300 -0.210 0.000 1.073 75 R HN 0.760 nan 8.270 nan 0.000 0.457 76 I N 5.130 125.675 120.570 -0.042 0.000 2.312 76 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 76 I C -0.899 175.221 176.117 0.005 0.000 1.008 76 I CA -0.255 61.073 61.300 0.047 0.000 1.226 76 I CB 0.989 39.020 38.000 0.051 0.000 1.371 76 I HN 0.525 nan 8.210 nan 0.000 0.468 77 Y N 7.221 127.555 120.300 0.056 0.000 2.336 77 Y HA 0.456 5.006 4.550 -0.000 0.000 0.335 77 Y C -0.144 175.722 175.900 -0.058 0.000 1.046 77 Y CA -0.316 57.753 58.100 -0.052 0.000 1.198 77 Y CB 0.570 38.937 38.460 -0.154 0.000 1.182 77 Y HN 0.524 nan 8.280 nan 0.000 0.502 78 Y N -0.755 119.491 120.300 -0.091 0.000 2.609 78 Y HA 0.693 5.243 4.550 -0.001 0.000 0.342 78 Y C -1.155 174.599 175.900 -0.242 0.000 1.058 78 Y CA -1.597 56.386 58.100 -0.194 0.000 1.055 78 Y CB 1.664 40.024 38.460 -0.167 0.000 1.292 78 Y HN 0.503 nan 8.280 nan 0.000 0.476 79 E N 3.911 123.974 120.200 -0.229 0.000 2.220 79 E HA 0.388 4.738 4.350 -0.001 0.000 0.256 79 E C -2.866 173.709 176.600 -0.041 0.000 0.881 79 E CA -2.816 53.454 56.400 -0.216 0.000 0.766 79 E CB 1.996 31.550 29.700 -0.244 0.000 1.187 79 E HN 0.461 nan 8.360 nan 0.000 0.419 80 P HA 0.101 nan 4.420 nan 0.000 0.271 80 P C 0.561 177.846 177.300 -0.025 0.000 1.218 80 P CA 0.650 63.793 63.100 0.072 0.000 0.780 80 P CB 0.904 32.686 31.700 0.137 0.000 0.901 81 G N 0.865 109.638 108.800 -0.044 0.000 2.141 81 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.242 81 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.242 81 G C 0.724 175.551 174.900 -0.122 0.000 0.982 81 G CA 0.137 45.208 45.100 -0.050 0.000 0.662 81 G HN 0.374 nan 8.290 nan 0.000 0.527 82 V N -0.867 118.875 119.914 -0.287 0.000 2.323 82 V HA 0.097 4.217 4.120 -0.001 0.000 0.244 82 V C 1.531 177.316 176.094 -0.516 0.000 1.041 82 V CA 1.731 63.720 62.300 -0.518 0.000 1.025 82 V CB -0.366 30.943 31.823 -0.856 0.000 0.656 82 V HN 0.458 nan 8.190 nan 0.000 0.451 83 W N 0.497 121.806 121.300 0.015 0.000 2.322 83 W HA 0.435 5.094 4.660 -0.002 0.000 0.307 83 W C 1.184 177.709 176.519 0.009 0.000 1.220 83 W CA 0.071 57.386 57.345 -0.050 0.000 1.210 83 W CB 0.413 29.810 29.460 -0.104 0.000 1.223 83 W HN 0.059 nan 8.180 nan 0.000 0.511 84 T N -1.705 112.980 114.554 0.219 0.000 2.959 84 T HA 0.005 4.355 4.350 -0.001 0.000 0.254 84 T C 0.079 174.884 174.700 0.175 0.000 1.003 84 T CA -0.171 62.018 62.100 0.148 0.000 0.950 84 T CB -0.488 68.437 68.868 0.096 0.000 1.090 84 T HN 0.220 nan 8.240 nan 0.000 0.503 85 Y N 4.719 125.056 120.300 0.061 0.000 2.713 85 Y HA 0.276 4.827 4.550 0.001 0.000 0.341 85 Y C -1.819 174.147 175.900 0.109 0.000 1.167 85 Y CA -2.722 55.410 58.100 0.054 0.000 1.503 85 Y CB 0.806 39.267 38.460 0.002 0.000 1.199 85 Y HN 0.014 nan 8.280 nan 0.000 0.525 86 P HA -0.128 nan 4.420 nan 0.000 0.215 86 P C -1.369 175.769 177.300 -0.269 0.000 1.157 86 P CA 1.761 64.720 63.100 -0.234 0.000 0.868 86 P CB -0.549 31.037 31.700 -0.189 0.000 0.788 87 P HA -0.160 nan 4.420 nan 0.000 0.217 87 P C 1.527 178.771 177.300 -0.093 0.000 1.150 87 P CA 1.011 63.951 63.100 -0.268 0.000 0.832 87 P CB -0.521 31.007 31.700 -0.287 0.000 0.787 88 F N 0.293 120.149 119.950 -0.156 0.000 2.095 88 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 88 F C 2.006 177.770 175.800 -0.061 0.000 1.104 88 F CA 1.397 59.370 58.000 -0.045 0.000 1.232 88 F CB -0.648 38.377 39.000 0.042 0.000 0.987 88 F HN -0.313 nan 8.300 nan 0.000 0.475 89 V N 0.660 120.710 119.914 0.227 0.000 2.343 89 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 89 V C 2.417 178.508 176.094 -0.005 0.000 1.051 89 V CA 2.284 64.673 62.300 0.149 0.000 1.036 89 V CB -0.760 31.148 31.823 0.141 0.000 0.654 89 V HN 0.319 nan 8.190 nan 0.000 0.451 90 K N 0.206 120.579 120.400 -0.045 0.000 2.057 90 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 90 K C 2.139 178.676 176.600 -0.104 0.000 1.050 90 K CA 1.512 57.757 56.287 -0.070 0.000 0.935 90 K CB -0.250 32.205 32.500 -0.074 0.000 0.715 90 K HN 0.431 nan 8.250 nan 0.000 0.439 91 A N 0.348 123.078 122.820 -0.149 0.000 1.970 91 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 91 A C 1.620 179.054 177.584 -0.250 0.000 1.170 91 A CA 0.890 52.812 52.037 -0.192 0.000 0.645 91 A CB -0.008 18.866 19.000 -0.209 0.000 0.816 91 A HN 0.262 nan 8.150 nan 0.000 0.447 92 L N -3.644 117.389 121.223 -0.316 0.000 3.776 92 L HA 0.410 4.750 4.340 -0.001 0.000 0.190 92 L C 0.627 177.392 176.870 -0.175 0.000 1.238 92 L CA 0.556 55.195 54.840 -0.334 0.000 1.153 92 L CB 0.527 42.198 42.059 -0.647 0.000 1.662 92 L HN 0.207 nan 8.230 nan 0.000 0.759 93 T N -2.027 112.474 114.554 -0.088 0.000 2.770 93 T HA 0.152 4.502 4.350 -0.001 0.000 0.323 93 T C 0.024 174.906 174.700 0.303 0.000 1.683 93 T CA 0.109 62.247 62.100 0.064 0.000 1.024 93 T CB 1.204 70.081 68.868 0.015 0.000 1.557 93 T HN 0.323 nan 8.240 nan 0.000 0.494 94 S N 1.690 117.525 115.700 0.224 0.000 2.501 94 S HA 0.151 4.621 4.470 -0.001 0.000 0.220 94 S C 0.612 175.267 174.600 0.092 0.000 0.997 94 S CA -0.067 58.276 58.200 0.238 0.000 0.919 94 S CB -0.316 62.942 63.200 0.097 0.000 0.778 94 S HN 0.625 nan 8.310 nan 0.000 0.523 95 N N 3.222 121.990 118.700 0.114 0.000 2.468 95 N HA 0.437 5.176 4.740 -0.001 0.000 0.265 95 N C -0.325 175.237 175.510 0.087 0.000 1.199 95 N CA 0.340 53.412 53.050 0.037 0.000 0.928 95 N CB 0.983 39.457 38.487 -0.022 0.000 1.059 95 N HN 0.507 nan 8.380 nan 0.000 0.467 96 A N 2.265 124.988 122.820 -0.162 0.000 2.363 96 A HA 0.310 4.629 4.320 -0.001 0.000 0.270 96 A C 0.078 177.620 177.584 -0.070 0.000 1.121 96 A CA -0.570 51.417 52.037 -0.084 0.000 0.800 96 A CB 0.205 18.966 19.000 -0.398 0.000 1.052 96 A HN 0.640 nan 8.150 nan 0.000 0.493 97 L N 3.598 124.840 121.223 0.031 0.000 2.319 97 L HA 0.434 4.774 4.340 -0.001 0.000 0.280 97 L C 0.359 177.175 176.870 -0.090 0.000 1.099 97 L CA 0.661 55.500 54.840 -0.003 0.000 0.828 97 L CB 1.355 43.430 42.059 0.027 0.000 1.150 97 L HN 0.389 nan 8.230 nan 0.000 0.442 98 V N 3.955 123.765 119.914 -0.173 0.000 3.485 98 V HA 0.619 4.738 4.120 -0.001 0.000 0.280 98 V C 0.596 176.597 176.094 -0.156 0.000 1.495 98 V CA 0.541 62.580 62.300 -0.436 0.000 1.018 98 V CB 0.389 31.625 31.823 -0.979 0.000 0.818 98 V HN 1.005 nan 8.190 nan 0.000 0.436 99 G N -0.171 108.652 108.800 0.038 0.000 2.338 99 G HA2 0.532 4.491 3.960 -0.001 0.000 0.295 99 G HA3 0.532 4.491 3.960 -0.001 0.000 0.295 99 G C -2.114 173.007 174.900 0.369 0.000 1.461 99 G CA -0.560 44.591 45.100 0.086 0.000 0.817 99 G HN 0.028 nan 8.290 nan 0.000 0.556 100 L N 0.051 121.499 121.223 0.375 0.000 2.472 100 L HA 0.792 5.131 4.340 -0.001 0.000 0.260 100 L C -0.310 176.839 176.870 0.464 0.000 0.963 100 L CA -0.839 54.274 54.840 0.455 0.000 0.829 100 L CB 2.634 44.993 42.059 0.500 0.000 1.348 100 L HN 0.603 nan 8.230 nan 0.000 0.408 101 S N -0.347 115.581 115.700 0.380 0.000 2.540 101 S HA 0.529 4.998 4.470 -0.001 0.000 0.275 101 S C -0.467 174.193 174.600 0.099 0.000 1.123 101 S CA -0.720 57.674 58.200 0.324 0.000 0.907 101 S CB 2.188 65.588 63.200 0.335 0.000 1.081 101 S HN 0.720 nan 8.310 nan 0.000 0.476 102 T N -0.509 114.149 114.554 0.174 0.000 2.900 102 T HA 0.478 4.827 4.350 -0.001 0.000 0.307 102 T C 0.066 174.799 174.700 0.055 0.000 1.065 102 T CA -0.324 61.791 62.100 0.026 0.000 1.105 102 T CB -0.163 68.799 68.868 0.157 0.000 0.979 102 T HN 0.576 nan 8.240 nan 0.000 0.544 103 c N 2.456 121.051 118.600 -0.009 0.000 2.561 103 c HA 0.646 5.216 4.570 -0.001 0.000 0.319 103 c C 2.010 176.109 174.090 0.015 0.000 1.198 103 c CA -0.162 56.175 56.329 0.012 0.000 1.665 103 c CB 1.580 44.075 42.510 -0.025 0.000 2.258 103 c HN 1.136 nan 8.230 nan 0.000 0.493 104 T N -1.873 112.697 114.554 0.027 0.000 3.039 104 T HA 0.158 4.508 4.350 -0.001 0.000 0.250 104 T C 0.669 175.373 174.700 0.007 0.000 1.052 104 T CA 1.017 63.128 62.100 0.017 0.000 1.125 104 T CB -0.090 68.793 68.868 0.026 0.000 0.908 104 T HN 0.849 nan 8.240 nan 0.000 0.473 105 T N -0.786 113.771 114.554 0.005 0.000 2.804 105 T HA 0.504 4.853 4.350 -0.001 0.000 0.290 105 T C 1.274 175.965 174.700 -0.014 0.000 1.099 105 T CA 0.046 62.143 62.100 -0.005 0.000 1.011 105 T CB 1.465 70.330 68.868 -0.004 0.000 1.291 105 T HN 0.071 nan 8.240 nan 0.000 0.523 106 S N -0.341 115.347 115.700 -0.020 0.000 2.469 106 S HA -0.061 4.408 4.470 -0.001 0.000 0.238 106 S C 1.612 176.189 174.600 -0.038 0.000 0.998 106 S CA 1.572 59.755 58.200 -0.029 0.000 0.957 106 S CB -1.209 61.974 63.200 -0.030 0.000 0.764 106 S HN 1.102 nan 8.310 nan 0.000 0.514 107 T N -2.973 111.562 114.554 -0.033 0.000 2.964 107 T HA 0.348 4.697 4.350 -0.001 0.000 0.250 107 T C 0.080 174.764 174.700 -0.025 0.000 0.982 107 T CA -0.280 61.796 62.100 -0.040 0.000 0.959 107 T CB -0.063 68.780 68.868 -0.041 0.000 1.141 107 T HN 0.211 nan 8.240 nan 0.000 0.494 108 E N 0.683 120.880 120.200 -0.006 0.000 2.134 108 E HA 0.604 4.954 4.350 -0.001 0.000 0.278 108 E C -1.225 175.398 176.600 0.038 0.000 0.959 108 E CA -0.379 56.032 56.400 0.018 0.000 0.783 108 E CB 1.077 30.795 29.700 0.029 0.000 1.095 108 E HN 0.462 nan 8.360 nan 0.000 0.399 109 c N 2.766 121.403 118.600 0.063 0.000 2.994 109 c HA 0.420 4.989 4.570 -0.001 0.000 0.304 109 c C -0.672 173.543 174.090 0.208 0.000 1.273 109 c CA -1.136 55.258 56.329 0.108 0.000 1.537 109 c CB 0.720 43.261 42.510 0.052 0.000 2.001 109 c HN 0.733 nan 8.230 nan 0.000 0.471 110 F N 2.499 122.498 119.950 0.082 0.000 2.541 110 F HA 0.515 5.041 4.527 -0.001 0.000 0.378 110 F C 0.850 176.746 175.800 0.160 0.000 1.068 110 F CA 1.947 60.013 58.000 0.110 0.000 1.199 110 F CB -0.334 38.731 39.000 0.109 0.000 1.091 110 F HN 1.110 nan 8.300 nan 0.000 0.555 111 G N 5.914 114.527 108.800 -0.310 0.000 2.362 111 G HA2 0.010 3.969 3.960 -0.001 0.000 0.517 111 G HA3 0.010 3.969 3.960 -0.001 0.000 0.517 111 G C -3.012 171.858 174.900 -0.051 0.000 1.256 111 G CA -0.730 44.171 45.100 -0.333 0.000 1.027 111 G HN 0.646 nan 8.290 nan 0.000 0.491 112 P HA 0.407 nan 4.420 nan 0.000 0.274 112 P C -0.947 176.393 177.300 0.067 0.000 1.237 112 P CA -0.198 62.890 63.100 -0.020 0.000 0.793 112 P CB 0.522 32.058 31.700 -0.273 0.000 0.977 113 D N 0.878 121.288 120.400 0.017 0.000 2.304 113 D HA 0.196 4.835 4.640 -0.001 0.000 0.247 113 D C 0.335 176.620 176.300 -0.026 0.000 1.089 113 D CA 0.146 54.156 54.000 0.017 0.000 0.910 113 D CB 0.770 41.563 40.800 -0.012 0.000 1.199 113 D HN 0.261 nan 8.370 nan 0.000 0.426 114 R N 1.952 122.457 120.500 0.008 0.000 2.287 114 R HA 0.303 4.643 4.340 -0.001 0.000 0.316 114 R C -0.793 175.451 176.300 -0.093 0.000 1.050 114 R CA -0.509 55.551 56.100 -0.066 0.000 0.983 114 R CB 0.320 30.621 30.300 0.003 0.000 1.140 114 R HN 0.260 nan 8.270 nan 0.000 0.528 115 K N 3.337 123.690 120.400 -0.079 0.000 2.565 115 K HA 0.220 4.539 4.320 -0.001 0.000 0.249 115 K C -0.926 175.647 176.600 -0.046 0.000 0.958 115 K CA -0.690 55.561 56.287 -0.060 0.000 0.806 115 K CB 1.897 34.372 32.500 -0.042 0.000 1.194 115 K HN 0.305 nan 8.250 nan 0.000 0.434 116 K N 0.000 120.374 120.400 -0.043 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 116 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 116 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543