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_A 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 0.000 176.729 176.600 0.216 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.535 29.700 -0.274 0.000 0.812 2 W N 1.883 123.268 121.300 0.142 0.000 3.573 2 W HA 0.487 5.147 4.660 0.002 0.000 0.306 2 W C 0.457 177.128 176.519 0.253 0.000 1.227 2 W CA -0.028 57.417 57.345 0.167 0.000 1.212 2 W CB 1.448 30.946 29.460 0.063 0.000 1.331 2 W HN 0.539 nan 8.180 nan 0.000 0.524 3 T N 2.716 117.271 114.554 0.000 0.000 2.714 3 T HA -0.168 4.183 4.350 0.002 0.000 0.268 3 T C 1.472 175.669 174.700 -0.839 0.000 1.036 3 T CA 2.499 64.317 62.100 -0.469 0.000 1.148 3 T CB -0.419 68.117 68.868 -0.554 0.000 0.856 3 T HN 0.655 nan 8.240 nan 0.000 0.462 4 G N 1.074 108.789 108.800 -1.808 0.000 3.088 4 G HA2 0.071 4.032 3.960 0.002 0.000 0.212 4 G HA3 0.071 4.032 3.960 0.002 0.000 0.212 4 G C -0.064 174.370 174.900 -0.777 0.000 1.173 4 G CA -0.333 43.773 45.100 -1.657 0.000 0.779 4 G HN 0.325 nan 8.290 nan 0.000 0.540 5 D N 0.924 121.137 120.400 -0.311 0.000 2.478 5 D HA 0.210 4.851 4.640 0.002 0.000 0.234 5 D C 0.758 177.027 176.300 -0.051 0.000 1.154 5 D CA 0.396 54.399 54.000 0.006 0.000 0.874 5 D CB 1.094 41.957 40.800 0.104 0.000 1.198 5 D HN 0.147 nan 8.370 nan 0.000 0.455 6 A N 4.105 126.928 122.820 0.006 0.000 2.906 6 A HA 0.254 4.575 4.320 0.002 0.000 0.289 6 A C 0.407 177.980 177.584 -0.019 0.000 1.675 6 A CA 0.052 52.082 52.037 -0.011 0.000 1.372 6 A CB -0.292 18.717 19.000 0.016 0.000 1.091 6 A HN 0.409 nan 8.150 nan 0.000 0.579 7 R N 0.648 121.117 120.500 -0.052 0.000 2.764 7 R HA 0.308 4.649 4.340 0.002 0.000 0.270 7 R C -1.545 174.680 176.300 -0.125 0.000 1.014 7 R CA -1.140 54.921 56.100 -0.064 0.000 0.904 7 R CB 1.152 31.424 30.300 -0.047 0.000 1.236 7 R HN 0.446 nan 8.270 nan 0.000 0.466 8 D N 0.331 120.646 120.400 -0.142 0.000 2.424 8 D HA 0.362 5.003 4.640 0.002 0.000 0.244 8 D C 0.195 176.192 176.300 -0.505 0.000 1.134 8 D CA 0.924 54.770 54.000 -0.257 0.000 0.881 8 D CB 1.508 42.216 40.800 -0.153 0.000 1.191 8 D HN 0.655 nan 8.370 nan 0.000 0.445 9 G N 0.146 108.379 108.800 -0.945 0.000 2.634 9 G HA2 0.653 4.614 3.960 0.002 0.000 0.309 9 G HA3 0.653 4.614 3.960 0.002 0.000 0.309 9 G C -1.354 173.200 174.900 -0.577 0.000 1.299 9 G CA -0.767 43.913 45.100 -0.700 0.000 0.798 9 G HN 0.489 nan 8.290 nan 0.000 0.490 10 M N -1.106 118.444 119.600 -0.083 0.000 2.413 10 M HA 0.734 5.215 4.480 0.002 0.000 0.287 10 M C -2.227 174.301 176.300 0.380 0.000 1.186 10 M CA -0.750 54.571 55.300 0.036 0.000 0.927 10 M CB 2.419 34.819 32.600 -0.333 0.000 1.715 10 M HN 0.388 nan 8.290 nan 0.000 0.478 11 F N 1.403 121.349 119.950 -0.006 0.000 2.449 11 F HA 0.558 5.086 4.527 0.002 0.000 0.342 11 F C -0.100 175.640 175.800 -0.102 0.000 1.127 11 F CA -0.867 57.113 58.000 -0.033 0.000 0.975 11 F CB 2.468 41.456 39.000 -0.020 0.000 1.146 11 F HN 0.707 nan 8.300 nan 0.000 0.444 12 S N 1.358 117.056 115.700 -0.004 0.000 2.617 12 S HA 0.544 5.015 4.470 0.002 0.000 0.283 12 S C 0.545 175.125 174.600 -0.034 0.000 1.189 12 S CA -0.040 58.129 58.200 -0.052 0.000 1.036 12 S CB 1.547 64.698 63.200 -0.082 0.000 1.014 12 S HN 1.061 nan 8.310 nan 0.000 0.522 13 G N 0.661 109.440 108.800 -0.036 0.000 2.221 13 G HA2 -0.203 3.758 3.960 0.002 0.000 0.265 13 G HA3 -0.203 3.758 3.960 0.002 0.000 0.265 13 G C -0.133 174.761 174.900 -0.009 0.000 1.041 13 G CA -0.027 45.054 45.100 -0.031 0.000 0.807 13 G HN 0.647 nan 8.290 nan 0.000 0.502 14 V N 0.214 120.134 119.914 0.010 0.000 2.465 14 V HA 0.479 4.600 4.120 0.002 0.000 0.279 14 V C 0.855 176.963 176.094 0.023 0.000 1.045 14 V CA -0.742 61.584 62.300 0.043 0.000 0.938 14 V CB 1.850 33.728 31.823 0.093 0.000 0.986 14 V HN 0.234 nan 8.190 nan 0.000 0.467 15 V N 6.509 126.444 119.914 0.035 0.000 2.406 15 V HA 0.341 4.462 4.120 0.002 0.000 0.272 15 V C 0.283 176.433 176.094 0.093 0.000 1.043 15 V CA -0.391 61.933 62.300 0.040 0.000 0.915 15 V CB 1.328 33.163 31.823 0.020 0.000 0.988 15 V HN 0.644 nan 8.190 nan 0.000 0.466 16 I N 5.449 126.109 120.570 0.149 0.000 2.494 16 I HA 0.066 4.237 4.170 0.002 0.000 0.289 16 I C 1.480 177.789 176.117 0.320 0.000 1.106 16 I CA 0.313 61.767 61.300 0.258 0.000 1.369 16 I CB 0.814 39.041 38.000 0.378 0.000 1.410 16 I HN 0.841 nan 8.210 nan 0.000 0.523 17 T N 1.719 116.442 114.554 0.281 0.000 2.990 17 T HA 0.196 4.547 4.350 0.002 0.000 0.249 17 T C 0.612 175.549 174.700 0.396 0.000 1.039 17 T CA -0.031 62.238 62.100 0.282 0.000 1.036 17 T CB 0.305 69.263 68.868 0.151 0.000 0.994 17 T HN 0.557 nan 8.240 nan 0.000 0.489 18 Q N -0.183 119.805 119.800 0.313 0.000 2.397 18 Q HA 0.690 5.031 4.340 0.002 0.000 0.275 18 Q C -2.106 173.991 176.000 0.161 0.000 1.090 18 Q CA -0.867 55.060 55.803 0.206 0.000 0.809 18 Q CB 2.897 31.708 28.738 0.121 0.000 1.362 18 Q HN 0.336 nan 8.270 nan 0.000 0.431 19 F N 0.941 120.828 119.950 -0.104 0.000 2.581 19 F HA 0.387 4.915 4.527 0.001 0.000 0.311 19 F C -1.262 174.567 175.800 0.050 0.000 1.113 19 F CA -0.488 57.452 58.000 -0.100 0.000 0.935 19 F CB 1.830 40.559 39.000 -0.452 0.000 1.232 19 F HN 0.696 nan 8.300 nan 0.000 0.445 20 H N 2.123 121.226 119.070 0.055 0.000 2.856 20 H HA 0.585 5.142 4.556 0.001 0.000 0.355 20 H C -1.402 173.987 175.328 0.103 0.000 1.079 20 H CA -0.344 55.760 56.048 0.092 0.000 1.240 20 H CB 1.848 31.631 29.762 0.034 0.000 1.701 20 H HN 0.596 nan 8.280 nan 0.000 0.527 21 T N 1.983 116.296 114.554 -0.403 0.000 2.856 21 T HA 0.822 5.173 4.350 0.002 0.000 0.283 21 T C 0.203 174.350 174.700 -0.921 0.000 1.008 21 T CA -0.223 61.574 62.100 -0.506 0.000 0.997 21 T CB 1.988 70.816 68.868 -0.065 0.000 0.992 21 T HN 0.850 nan 8.240 nan 0.000 0.454 22 G N 0.645 108.734 108.800 -1.185 0.000 2.731 22 G HA2 0.599 4.560 3.960 0.002 0.000 0.309 22 G HA3 0.599 4.560 3.960 0.002 0.000 0.309 22 G C -1.949 172.566 174.900 -0.642 0.000 1.273 22 G CA -0.829 43.775 45.100 -0.828 0.000 0.798 22 G HN 0.901 nan 8.290 nan 0.000 0.509 23 Q N -0.696 119.025 119.800 -0.132 0.000 2.372 23 Q HA 0.733 5.073 4.340 0.002 0.000 0.273 23 Q C -1.911 174.265 176.000 0.293 0.000 1.078 23 Q CA -0.797 55.051 55.803 0.075 0.000 0.806 23 Q CB 2.605 31.339 28.738 -0.006 0.000 1.332 23 Q HN 0.592 nan 8.270 nan 0.000 0.435 24 I N 3.018 123.718 120.570 0.216 0.000 2.607 24 I HA 0.248 4.419 4.170 0.002 0.000 0.290 24 I C -1.265 174.811 176.117 -0.068 0.000 1.129 24 I CA -0.294 61.033 61.300 0.045 0.000 1.042 24 I CB 1.721 39.679 38.000 -0.070 0.000 1.242 24 I HN 0.789 nan 8.210 nan 0.000 0.421 25 D N 5.466 125.808 120.400 -0.097 0.000 2.697 25 D HA -0.250 4.390 4.640 0.002 0.000 0.235 25 D C 0.404 176.653 176.300 -0.084 0.000 1.167 25 D CA 1.555 55.489 54.000 -0.108 0.000 0.656 25 D CB -1.017 39.696 40.800 -0.144 0.000 1.025 25 D HN 0.848 nan 8.370 nan 0.000 0.419 26 N N -1.298 117.364 118.700 -0.064 0.000 2.800 26 N HA -0.218 4.523 4.740 0.002 0.000 0.250 26 N C -1.163 174.299 175.510 -0.080 0.000 1.078 26 N CA 1.342 54.355 53.050 -0.061 0.000 0.804 26 N CB -0.018 38.435 38.487 -0.057 0.000 1.135 26 N HN 0.357 nan 8.380 nan 0.000 0.565 27 K N 0.269 120.616 120.400 -0.089 0.000 2.426 27 K HA 0.434 4.755 4.320 0.002 0.000 0.254 27 K C -2.675 173.852 176.600 -0.121 0.000 0.936 27 K CA -1.591 54.613 56.287 -0.137 0.000 0.801 27 K CB 2.206 34.611 32.500 -0.158 0.000 1.139 27 K HN 0.008 nan 8.250 nan 0.000 0.424 28 P HA 0.064 nan 4.420 nan 0.000 0.271 28 P C -1.066 176.114 177.300 -0.199 0.000 1.218 28 P CA 0.075 63.048 63.100 -0.211 0.000 0.780 28 P CB 0.246 31.801 31.700 -0.242 0.000 0.901 29 Y N 0.966 121.228 120.300 -0.064 0.000 2.609 29 Y HA 0.789 5.340 4.550 0.001 0.000 0.342 29 Y C -1.192 174.879 175.900 0.283 0.000 1.058 29 Y CA -1.778 56.367 58.100 0.075 0.000 1.055 29 Y CB 1.307 39.704 38.460 -0.105 0.000 1.292 29 Y HN 0.413 nan 8.280 nan 0.000 0.476 30 F N -0.456 119.695 119.950 0.336 0.000 2.588 30 F HA 0.888 5.416 4.527 0.001 0.000 0.314 30 F C -1.639 174.246 175.800 0.142 0.000 1.069 30 F CA -1.495 56.554 58.000 0.082 0.000 0.931 30 F CB 1.443 40.485 39.000 0.070 0.000 1.260 30 F HN 0.743 nan 8.300 nan 0.000 0.465 31 c N 2.948 121.568 118.600 0.034 0.000 2.707 31 c HA 0.855 5.425 4.570 0.002 0.000 0.313 31 c C -0.192 173.812 174.090 -0.144 0.000 1.209 31 c CA -0.975 55.314 56.329 -0.067 0.000 1.635 31 c CB 1.226 43.793 42.510 0.095 0.000 2.206 31 c HN 0.909 nan 8.230 nan 0.000 0.485 32 I N -0.513 119.994 120.570 -0.104 0.000 2.785 32 I HA 0.756 4.927 4.170 0.002 0.000 0.302 32 I C -0.686 175.428 176.117 -0.005 0.000 1.069 32 I CA -0.362 60.906 61.300 -0.054 0.000 1.045 32 I CB 1.794 39.830 38.000 0.061 0.000 1.236 32 I HN 0.553 nan 8.210 nan 0.000 0.429 33 E N 2.520 122.744 120.200 0.040 0.000 2.266 33 E HA 0.742 5.093 4.350 0.002 0.000 0.268 33 E C -1.364 175.280 176.600 0.073 0.000 0.879 33 E CA -0.828 55.586 56.400 0.023 0.000 0.762 33 E CB 2.527 32.236 29.700 0.015 0.000 1.199 33 E HN 1.025 nan 8.360 nan 0.000 0.422 34 G N 2.391 111.218 108.800 0.045 0.000 2.696 34 G HA2 0.532 4.493 3.960 0.002 0.000 0.295 34 G HA3 0.532 4.493 3.960 0.002 0.000 0.295 34 G C -1.369 173.573 174.900 0.070 0.000 1.398 34 G CA -0.626 44.521 45.100 0.077 0.000 0.920 34 G HN 0.320 nan 8.290 nan 0.000 0.492 35 K N 0.747 121.192 120.400 0.075 0.000 2.259 35 K HA 0.416 4.737 4.320 0.002 0.000 0.252 35 K C 0.033 176.673 176.600 0.066 0.000 0.936 35 K CA -0.550 55.782 56.287 0.075 0.000 0.810 35 K CB 2.449 34.981 32.500 0.053 0.000 1.143 35 K HN 0.538 nan 8.250 nan 0.000 0.427 36 Q N 0.368 120.209 119.800 0.068 0.000 2.382 36 Q HA 0.033 4.374 4.340 0.002 0.000 0.229 36 Q C 1.224 177.228 176.000 0.007 0.000 1.006 36 Q CA -0.012 55.806 55.803 0.025 0.000 0.916 36 Q CB 1.030 29.762 28.738 -0.011 0.000 1.235 36 Q HN 0.847 nan 8.270 nan 0.000 0.512 37 S N 0.646 116.342 115.700 -0.007 0.000 2.381 37 S HA -0.315 4.156 4.470 0.002 0.000 0.230 37 S C 1.816 176.408 174.600 -0.013 0.000 1.052 37 S CA 1.460 59.654 58.200 -0.011 0.000 1.068 37 S CB -0.648 62.541 63.200 -0.018 0.000 0.918 37 S HN 0.717 nan 8.310 nan 0.000 0.448 38 A N 1.005 123.811 122.820 -0.024 0.000 2.259 38 A HA 0.382 4.703 4.320 0.002 0.000 0.212 38 A C 2.114 179.690 177.584 -0.013 0.000 1.178 38 A CA 1.350 53.370 52.037 -0.027 0.000 0.734 38 A CB -1.633 17.336 19.000 -0.052 0.000 0.774 38 A HN 1.778 nan 8.150 nan 0.000 0.481 39 G N -1.411 107.390 108.800 0.001 0.000 2.234 39 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 39 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 39 G C 0.544 175.464 174.900 0.033 0.000 0.987 39 G CA 0.505 45.614 45.100 0.015 0.000 0.625 39 G HN 0.786 nan 8.290 nan 0.000 0.532 40 S N 0.688 116.408 115.700 0.032 0.000 2.596 40 S HA 0.427 4.898 4.470 0.002 0.000 0.298 40 S C 0.606 175.316 174.600 0.183 0.000 1.255 40 S CA 0.879 59.131 58.200 0.087 0.000 1.083 40 S CB 1.104 64.312 63.200 0.013 0.000 0.837 40 S HN 0.996 nan 8.310 nan 0.000 0.499 41 S N 3.850 119.652 115.700 0.169 0.000 2.565 41 S HA 0.702 5.172 4.470 0.002 0.000 0.290 41 S C -0.622 173.975 174.600 -0.004 0.000 1.150 41 S CA -0.813 57.443 58.200 0.094 0.000 1.058 41 S CB 0.546 63.762 63.200 0.026 0.000 1.032 41 S HN 0.649 nan 8.310 nan 0.000 0.510 42 I N 3.130 123.612 120.570 -0.147 0.000 2.534 42 I HA 0.436 4.607 4.170 0.002 0.000 0.288 42 I C -1.050 174.891 176.117 -0.294 0.000 1.077 42 I CA -0.200 60.824 61.300 -0.461 0.000 1.051 42 I CB 1.980 39.382 38.000 -0.996 0.000 1.234 42 I HN 0.696 nan 8.210 nan 0.000 0.425 43 S N 5.633 121.150 115.700 -0.305 0.000 2.532 43 S HA 0.962 5.433 4.470 0.002 0.000 0.301 43 S C -0.573 173.912 174.600 -0.192 0.000 1.083 43 S CA -0.606 57.483 58.200 -0.184 0.000 1.025 43 S CB 2.057 65.182 63.200 -0.125 0.000 1.056 43 S HN 0.804 nan 8.310 nan 0.000 0.494 44 A N 1.049 123.814 122.820 -0.091 0.000 2.577 44 A HA 0.662 4.983 4.320 0.002 0.000 0.297 44 A C -1.106 176.482 177.584 0.007 0.000 1.060 44 A CA -0.643 51.388 52.037 -0.011 0.000 0.697 44 A CB 0.568 19.550 19.000 -0.031 0.000 1.281 44 A HN 0.835 nan 8.150 nan 0.000 0.402 45 c N 0.643 119.346 118.600 0.171 0.000 2.493 45 c HA 0.901 5.471 4.570 0.002 0.000 0.326 45 c C 0.719 174.876 174.090 0.111 0.000 1.200 45 c CA -0.561 55.796 56.329 0.046 0.000 1.739 45 c CB 1.511 44.082 42.510 0.101 0.000 2.300 45 c HN 0.938 nan 8.230 nan 0.000 0.500 46 S N 1.936 117.472 115.700 -0.273 0.000 2.482 46 S HA 0.787 5.258 4.470 0.002 0.000 0.303 46 S C -0.975 173.749 174.600 0.206 0.000 1.091 46 S CA -0.417 57.820 58.200 0.062 0.000 1.057 46 S CB 0.770 63.954 63.200 -0.025 0.000 1.031 46 S HN 0.750 nan 8.310 nan 0.000 0.485 47 M N 3.884 123.628 119.600 0.241 0.000 2.321 47 M HA 0.443 4.924 4.480 0.002 0.000 0.315 47 M C -0.691 175.584 176.300 -0.042 0.000 1.052 47 M CA -0.660 54.628 55.300 -0.020 0.000 0.936 47 M CB 1.604 33.980 32.600 -0.373 0.000 1.639 47 M HN 0.646 nan 8.290 nan 0.000 0.433 48 K N 2.932 122.984 120.400 -0.581 0.000 2.412 48 K HA 0.108 4.429 4.320 0.002 0.000 0.281 48 K C -0.073 176.413 176.600 -0.191 0.000 1.027 48 K CA 0.781 56.714 56.287 -0.591 0.000 0.989 48 K CB 0.086 32.006 32.500 -0.967 0.000 0.935 48 K HN 0.856 nan 8.250 nan 0.000 0.475 49 N N 0.889 119.567 118.700 -0.036 0.000 2.753 49 N HA -0.265 4.476 4.740 0.002 0.000 0.251 49 N C -0.538 174.987 175.510 0.024 0.000 1.097 49 N CA 0.727 53.776 53.050 -0.001 0.000 0.786 49 N CB -1.000 37.463 38.487 -0.039 0.000 1.137 49 N HN 0.719 nan 8.380 nan 0.000 0.566 50 S N -1.438 114.309 115.700 0.079 0.000 2.606 50 S HA 0.282 4.753 4.470 0.002 0.000 0.257 50 S C 1.465 176.126 174.600 0.102 0.000 1.327 50 S CA 0.031 58.312 58.200 0.134 0.000 0.984 50 S CB 1.610 65.002 63.200 0.320 0.000 0.941 50 S HN 0.212 nan 8.310 nan 0.000 0.576 51 S N -0.074 115.679 115.700 0.089 0.000 2.462 51 S HA -0.133 4.338 4.470 0.002 0.000 0.219 51 S C 1.710 176.279 174.600 -0.052 0.000 1.048 51 S CA 1.740 59.945 58.200 0.009 0.000 1.119 51 S CB -1.070 62.126 63.200 -0.007 0.000 1.100 51 S HN 0.655 nan 8.310 nan 0.000 0.411 52 V N -0.967 118.867 119.914 -0.132 0.000 2.331 52 V HA 0.041 4.162 4.120 0.002 0.000 0.242 52 V C 1.785 177.631 176.094 -0.413 0.000 1.034 52 V CA 1.347 63.412 62.300 -0.392 0.000 1.027 52 V CB -0.903 30.515 31.823 -0.674 0.000 0.667 52 V HN 0.718 nan 8.190 nan 0.000 0.457 53 W N 0.749 122.088 121.300 0.066 0.000 3.316 53 W HA 0.455 5.116 4.660 0.001 0.000 0.327 53 W C 2.090 178.719 176.519 0.184 0.000 1.232 53 W CA 0.311 57.724 57.345 0.112 0.000 1.805 53 W CB -0.354 29.164 29.460 0.096 0.000 1.090 53 W HN 0.215 nan 8.180 nan 0.000 0.654 54 G N 0.627 109.609 108.800 0.304 0.000 2.484 54 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 54 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 54 G C 1.681 176.737 174.900 0.259 0.000 1.130 54 G CA 0.855 46.123 45.100 0.280 0.000 0.784 54 G HN 0.255 nan 8.290 nan 0.000 0.543 55 A N 0.415 123.358 122.820 0.204 0.000 2.125 55 A HA 0.115 4.436 4.320 0.002 0.000 0.219 55 A C 2.443 180.167 177.584 0.233 0.000 1.156 55 A CA 1.904 54.049 52.037 0.181 0.000 0.671 55 A CB -0.202 18.869 19.000 0.119 0.000 0.794 55 A HN 0.269 nan 8.150 nan 0.000 0.459 56 S N -1.817 114.064 115.700 0.300 0.000 2.517 56 S HA 0.111 4.582 4.470 0.002 0.000 0.214 56 S C 1.231 176.032 174.600 0.336 0.000 0.991 56 S CA 0.025 58.404 58.200 0.298 0.000 0.906 56 S CB -0.447 62.948 63.200 0.325 0.000 0.789 56 S HN 0.628 nan 8.310 nan 0.000 0.513 57 F N 2.628 122.737 119.950 0.265 0.000 2.063 57 F HA -0.270 4.258 4.527 0.001 0.000 0.298 57 F C 2.469 178.475 175.800 0.343 0.000 1.105 57 F CA 1.945 60.137 58.000 0.320 0.000 1.215 57 F CB -0.720 38.424 39.000 0.240 0.000 0.972 57 F HN 0.182 nan 8.300 nan 0.000 0.483 58 S N -0.990 114.823 115.700 0.189 0.000 2.355 58 S HA -0.163 4.308 4.470 0.002 0.000 0.222 58 S C 1.962 176.589 174.600 0.045 0.000 1.031 58 S CA 1.795 60.044 58.200 0.082 0.000 0.993 58 S CB -0.559 62.754 63.200 0.187 0.000 0.859 58 S HN 0.590 nan 8.310 nan 0.000 0.453 59 T N 2.582 117.188 114.554 0.086 0.000 2.777 59 T HA 0.070 4.421 4.350 0.002 0.000 0.266 59 T C 1.763 176.492 174.700 0.047 0.000 1.040 59 T CA 1.010 63.145 62.100 0.058 0.000 1.141 59 T CB -0.319 68.599 68.868 0.084 0.000 0.868 59 T HN 0.267 nan 8.240 nan 0.000 0.444 60 L N -0.327 120.973 121.223 0.127 0.000 2.093 60 L HA -0.055 4.286 4.340 0.002 0.000 0.208 60 L C 2.411 179.343 176.870 0.103 0.000 1.085 60 L CA 1.367 56.337 54.840 0.216 0.000 0.755 60 L CB -0.565 41.720 42.059 0.377 0.000 0.904 60 L HN 0.258 nan 8.230 nan 0.000 0.435 61 Y N 1.430 121.568 120.300 -0.270 0.000 2.114 61 Y HA -0.291 4.259 4.550 0.001 0.000 0.284 61 Y C 2.495 178.137 175.900 -0.429 0.000 1.143 61 Y CA 1.792 59.386 58.100 -0.843 0.000 1.135 61 Y CB -0.348 37.560 38.460 -0.919 0.000 0.980 61 Y HN 0.177 nan 8.280 nan 0.000 0.499 62 N N 0.185 118.682 118.700 -0.339 0.000 2.036 62 N HA -0.212 4.528 4.740 0.002 0.000 0.195 62 N C 1.813 177.141 175.510 -0.304 0.000 1.037 62 N CA 1.790 54.656 53.050 -0.307 0.000 0.855 62 N CB -0.590 37.820 38.487 -0.128 0.000 1.033 62 N HN 0.411 nan 8.380 nan 0.000 0.423 63 Q N 0.364 120.017 119.800 -0.245 0.000 2.079 63 Q HA 0.086 4.427 4.340 0.002 0.000 0.200 63 Q C 2.051 177.892 176.000 -0.266 0.000 0.974 63 Q CA 1.323 56.920 55.803 -0.344 0.000 0.840 63 Q CB -0.698 27.912 28.738 -0.214 0.000 0.898 63 Q HN 0.404 nan 8.270 nan 0.000 0.430 64 A N 0.513 123.315 122.820 -0.031 0.000 1.902 64 A HA -0.172 4.149 4.320 0.002 0.000 0.217 64 A C 2.097 179.821 177.584 0.235 0.000 1.181 64 A CA 1.429 53.601 52.037 0.225 0.000 0.623 64 A CB -0.679 18.501 19.000 0.300 0.000 0.818 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 L N -1.704 119.445 121.223 -0.122 0.000 2.056 65 L HA -0.107 4.233 4.340 0.002 0.000 0.207 65 L C 2.253 179.047 176.870 -0.128 0.000 1.078 65 L CA 2.177 56.798 54.840 -0.366 0.000 0.749 65 L CB -1.016 40.562 42.059 -0.801 0.000 0.901 65 L HN 0.540 nan 8.230 nan 0.000 0.433 66 Y N -0.743 119.402 120.300 -0.259 0.000 2.070 66 Y HA -0.339 4.212 4.550 0.002 0.000 0.280 66 Y C 2.252 178.122 175.900 -0.049 0.000 1.148 66 Y CA 2.189 60.155 58.100 -0.225 0.000 1.125 66 Y CB -0.467 37.754 38.460 -0.399 0.000 0.975 66 Y HN 0.191 nan 8.280 nan 0.000 0.492 67 F N -1.050 119.023 119.950 0.205 0.000 2.171 67 F HA -0.205 4.323 4.527 0.001 0.000 0.300 67 F C 2.335 178.176 175.800 0.068 0.000 1.090 67 F CA 1.183 59.265 58.000 0.136 0.000 1.293 67 F CB -1.705 37.425 39.000 0.217 0.000 1.013 67 F HN 0.239 nan 8.300 nan 0.000 0.486 68 Y N 0.944 121.359 120.300 0.191 0.000 2.224 68 Y HA -0.250 4.300 4.550 0.001 0.000 0.289 68 Y C 2.361 178.253 175.900 -0.013 0.000 1.146 68 Y CA 2.165 60.327 58.100 0.103 0.000 1.182 68 Y CB -0.773 37.743 38.460 0.095 0.000 0.983 68 Y HN -0.008 nan 8.280 nan 0.000 0.524 69 T N -0.873 113.604 114.554 -0.128 0.000 2.732 69 T HA -0.169 4.182 4.350 0.002 0.000 0.261 69 T C 1.912 176.455 174.700 -0.262 0.000 1.040 69 T CA 2.274 64.228 62.100 -0.244 0.000 1.145 69 T CB -0.780 67.954 68.868 -0.223 0.000 0.866 69 T HN 0.631 nan 8.240 nan 0.000 0.427 70 T N -0.564 113.840 114.554 -0.249 0.000 2.951 70 T HA 0.199 4.550 4.350 0.002 0.000 0.268 70 T C 1.921 176.552 174.700 -0.115 0.000 1.073 70 T CA 1.206 63.195 62.100 -0.185 0.000 1.134 70 T CB -0.683 68.087 68.868 -0.164 0.000 0.884 70 T HN 0.606 nan 8.240 nan 0.000 0.479 71 G N 1.842 110.579 108.800 -0.104 0.000 2.143 71 G HA2 -0.289 3.672 3.960 0.002 0.000 0.248 71 G HA3 -0.289 3.672 3.960 0.002 0.000 0.248 71 G C -0.098 174.777 174.900 -0.042 0.000 0.991 71 G CA 0.315 45.360 45.100 -0.091 0.000 0.689 71 G HN 1.119 nan 8.290 nan 0.000 0.522 72 Q N 0.469 120.259 119.800 -0.016 0.000 2.299 72 Q HA 0.607 4.948 4.340 0.002 0.000 0.246 72 Q C -2.497 173.455 176.000 -0.080 0.000 0.935 72 Q CA -1.906 53.877 55.803 -0.034 0.000 0.887 72 Q CB 1.717 30.452 28.738 -0.005 0.000 1.223 72 Q HN 0.263 nan 8.270 nan 0.000 0.439 73 P HA 0.080 nan 4.420 nan 0.000 0.281 73 P C -0.681 176.529 177.300 -0.151 0.000 1.252 73 P CA -0.185 62.865 63.100 -0.083 0.000 0.778 73 P CB 1.219 32.889 31.700 -0.050 0.000 0.895 74 V N 1.130 120.946 119.914 -0.163 0.000 3.160 74 V HA 0.652 4.773 4.120 0.002 0.000 0.310 74 V C -0.371 175.661 176.094 -0.103 0.000 1.181 74 V CA -1.505 60.649 62.300 -0.243 0.000 1.047 74 V CB 2.291 33.773 31.823 -0.568 0.000 1.068 74 V HN 0.469 nan 8.190 nan 0.000 0.441 75 R N 1.749 122.204 120.500 -0.075 0.000 2.265 75 R HA 0.599 4.940 4.340 0.002 0.000 0.319 75 R C -1.169 175.116 176.300 -0.025 0.000 1.006 75 R CA -0.718 55.329 56.100 -0.090 0.000 0.880 75 R CB 1.096 31.271 30.300 -0.209 0.000 1.077 75 R HN 0.746 nan 8.270 nan 0.000 0.454 76 I N 5.944 126.511 120.570 -0.005 0.000 2.304 76 I HA 0.179 4.350 4.170 0.002 0.000 0.291 76 I C -0.547 175.602 176.117 0.053 0.000 1.018 76 I CA -0.719 60.631 61.300 0.083 0.000 1.260 76 I CB 0.515 38.555 38.000 0.066 0.000 1.390 76 I HN 0.606 nan 8.210 nan 0.000 0.475 77 Y N 7.460 127.799 120.300 0.064 0.000 2.313 77 Y HA 0.438 4.988 4.550 0.001 0.000 0.332 77 Y C 0.135 176.015 175.900 -0.034 0.000 1.071 77 Y CA -0.345 57.736 58.100 -0.031 0.000 1.169 77 Y CB 1.067 39.445 38.460 -0.136 0.000 1.192 77 Y HN 0.532 nan 8.280 nan 0.000 0.487 78 Y N -0.678 119.566 120.300 -0.094 0.000 2.588 78 Y HA 0.648 5.199 4.550 0.002 0.000 0.343 78 Y C -1.375 174.374 175.900 -0.251 0.000 1.065 78 Y CA -1.625 56.351 58.100 -0.206 0.000 1.038 78 Y CB 1.640 39.990 38.460 -0.184 0.000 1.297 78 Y HN 0.537 nan 8.280 nan 0.000 0.467 79 E N 4.620 124.666 120.200 -0.257 0.000 2.182 79 E HA 0.447 4.798 4.350 0.002 0.000 0.258 79 E C -2.838 173.723 176.600 -0.064 0.000 0.879 79 E CA -2.779 53.480 56.400 -0.234 0.000 0.754 79 E CB 1.789 31.355 29.700 -0.224 0.000 1.162 79 E HN 0.474 nan 8.360 nan 0.000 0.419 80 P HA 0.121 nan 4.420 nan 0.000 0.272 80 P C 0.520 177.800 177.300 -0.033 0.000 1.230 80 P CA 0.660 63.797 63.100 0.062 0.000 0.788 80 P CB 0.865 32.639 31.700 0.124 0.000 0.949 81 G N 0.342 109.118 108.800 -0.040 0.000 2.153 81 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 81 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 81 G C 0.678 175.507 174.900 -0.119 0.000 0.994 81 G CA 0.177 45.248 45.100 -0.049 0.000 0.698 81 G HN 0.379 nan 8.290 nan 0.000 0.521 82 V N -1.145 118.599 119.914 -0.283 0.000 2.331 82 V HA 0.162 4.282 4.120 0.002 0.000 0.242 82 V C 1.579 177.419 176.094 -0.423 0.000 1.034 82 V CA 1.559 63.568 62.300 -0.486 0.000 1.027 82 V CB -0.333 31.000 31.823 -0.817 0.000 0.667 82 V HN 0.462 nan 8.190 nan 0.000 0.457 83 W N 0.570 121.873 121.300 0.006 0.000 2.272 83 W HA 0.425 5.086 4.660 0.002 0.000 0.318 83 W C 1.118 177.633 176.519 -0.007 0.000 1.255 83 W CA 0.134 57.435 57.345 -0.075 0.000 1.200 83 W CB 0.439 29.804 29.460 -0.158 0.000 1.170 83 W HN 0.104 nan 8.180 nan 0.000 0.549 84 T N -2.136 112.549 114.554 0.217 0.000 2.969 84 T HA 0.001 4.352 4.350 0.002 0.000 0.258 84 T C -0.075 174.728 174.700 0.170 0.000 0.962 84 T CA -0.246 61.944 62.100 0.150 0.000 0.903 84 T CB -0.531 68.394 68.868 0.096 0.000 1.177 84 T HN 0.226 nan 8.240 nan 0.000 0.511 85 Y N 4.787 125.117 120.300 0.050 0.000 2.713 85 Y HA 0.263 4.813 4.550 0.001 0.000 0.341 85 Y C -1.816 174.150 175.900 0.111 0.000 1.167 85 Y CA -2.568 55.563 58.100 0.052 0.000 1.503 85 Y CB 0.760 39.223 38.460 0.006 0.000 1.199 85 Y HN 0.008 nan 8.280 nan 0.000 0.525 86 P HA -0.124 nan 4.420 nan 0.000 0.215 86 P C -1.325 175.813 177.300 -0.270 0.000 1.157 86 P CA 1.778 64.745 63.100 -0.220 0.000 0.868 86 P CB -0.504 31.084 31.700 -0.186 0.000 0.788 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 1.453 178.698 177.300 -0.091 0.000 1.148 87 P CA 1.043 63.968 63.100 -0.292 0.000 0.822 87 P CB -0.482 31.015 31.700 -0.338 0.000 0.784 88 F N -0.092 119.770 119.950 -0.147 0.000 2.128 88 F HA -0.172 4.356 4.527 0.001 0.000 0.295 88 F C 1.999 177.777 175.800 -0.037 0.000 1.100 88 F CA 1.130 59.115 58.000 -0.025 0.000 1.260 88 F CB -0.558 38.476 39.000 0.058 0.000 1.009 88 F HN -0.326 nan 8.300 nan 0.000 0.476 89 V N 1.136 121.218 119.914 0.279 0.000 2.287 89 V HA -0.351 3.769 4.120 0.002 0.000 0.248 89 V C 2.509 178.617 176.094 0.022 0.000 1.053 89 V CA 2.344 64.753 62.300 0.182 0.000 1.027 89 V CB -0.820 31.091 31.823 0.147 0.000 0.646 89 V HN 0.316 nan 8.190 nan 0.000 0.447 90 K N 0.190 120.576 120.400 -0.024 0.000 2.032 90 K HA -0.197 4.124 4.320 0.002 0.000 0.209 90 K C 2.130 178.676 176.600 -0.090 0.000 1.048 90 K CA 1.834 58.087 56.287 -0.056 0.000 0.927 90 K CB -0.296 32.165 32.500 -0.066 0.000 0.712 90 K HN 0.445 nan 8.250 nan 0.000 0.441 91 A N 0.373 123.112 122.820 -0.135 0.000 2.016 91 A HA 0.052 4.373 4.320 0.002 0.000 0.217 91 A C 1.677 179.122 177.584 -0.231 0.000 1.162 91 A CA 0.865 52.796 52.037 -0.177 0.000 0.662 91 A CB 0.029 18.909 19.000 -0.200 0.000 0.812 91 A HN 0.267 nan 8.150 nan 0.000 0.450 92 L N -3.675 117.376 121.223 -0.286 0.000 3.660 92 L HA 0.421 4.762 4.340 0.002 0.000 0.198 92 L C 0.562 177.349 176.870 -0.138 0.000 1.268 92 L CA 0.463 55.121 54.840 -0.302 0.000 1.618 92 L CB 0.613 42.294 42.059 -0.630 0.000 1.863 92 L HN 0.183 nan 8.230 nan 0.000 0.860 93 T N -1.984 112.549 114.554 -0.034 0.000 2.827 93 T HA 0.161 4.512 4.350 0.002 0.000 0.328 93 T C 0.013 174.911 174.700 0.331 0.000 1.598 93 T CA 0.115 62.273 62.100 0.097 0.000 1.043 93 T CB 1.290 70.184 68.868 0.043 0.000 1.447 93 T HN 0.354 nan 8.240 nan 0.000 0.491 94 S N 1.808 117.646 115.700 0.230 0.000 2.528 94 S HA 0.156 4.627 4.470 0.002 0.000 0.219 94 S C 0.580 175.205 174.600 0.042 0.000 0.985 94 S CA -0.106 58.223 58.200 0.215 0.000 0.914 94 S CB -0.303 62.950 63.200 0.089 0.000 0.776 94 S HN 0.628 nan 8.310 nan 0.000 0.526 95 N N 3.241 121.994 118.700 0.089 0.000 2.468 95 N HA 0.434 5.175 4.740 0.002 0.000 0.265 95 N C -0.332 175.206 175.510 0.047 0.000 1.199 95 N CA 0.373 53.433 53.050 0.017 0.000 0.928 95 N CB 0.955 39.429 38.487 -0.020 0.000 1.059 95 N HN 0.512 nan 8.380 nan 0.000 0.467 96 A N 2.226 124.925 122.820 -0.202 0.000 2.331 96 A HA 0.348 4.669 4.320 0.002 0.000 0.283 96 A C 0.051 177.597 177.584 -0.063 0.000 1.142 96 A CA -0.614 51.368 52.037 -0.091 0.000 0.812 96 A CB 0.280 19.031 19.000 -0.414 0.000 1.074 96 A HN 0.637 nan 8.150 nan 0.000 0.497 97 L N 3.677 124.924 121.223 0.041 0.000 2.360 97 L HA 0.387 4.727 4.340 0.002 0.000 0.276 97 L C 0.903 177.702 176.870 -0.119 0.000 1.121 97 L CA 0.664 55.500 54.840 -0.008 0.000 0.845 97 L CB 1.404 43.478 42.059 0.025 0.000 1.143 97 L HN 0.757 nan 8.230 nan 0.000 0.452 98 V N 1.928 121.704 119.914 -0.230 0.000 3.432 98 V HA 0.818 4.939 4.120 0.002 0.000 0.298 98 V C 0.410 176.371 176.094 -0.221 0.000 1.464 98 V CA 0.542 62.552 62.300 -0.484 0.000 1.046 98 V CB -0.126 30.919 31.823 -1.298 0.000 0.887 98 V HN 0.940 nan 8.190 nan 0.000 0.441 99 G N -0.032 108.747 108.800 -0.035 0.000 2.338 99 G HA2 0.561 4.522 3.960 0.002 0.000 0.295 99 G HA3 0.561 4.522 3.960 0.002 0.000 0.295 99 G C -2.086 172.978 174.900 0.272 0.000 1.461 99 G CA -0.622 44.461 45.100 -0.029 0.000 0.817 99 G HN 0.322 nan 8.290 nan 0.000 0.556 100 L N -0.113 121.290 121.223 0.299 0.000 2.466 100 L HA 0.804 5.145 4.340 0.002 0.000 0.258 100 L C -0.284 176.851 176.870 0.442 0.000 0.973 100 L CA -0.809 54.301 54.840 0.450 0.000 0.826 100 L CB 2.665 45.029 42.059 0.508 0.000 1.372 100 L HN 0.622 nan 8.230 nan 0.000 0.409 101 S N -0.489 115.448 115.700 0.395 0.000 2.536 101 S HA 0.544 5.015 4.470 0.002 0.000 0.271 101 S C -0.510 174.148 174.600 0.097 0.000 1.134 101 S CA -0.740 57.651 58.200 0.319 0.000 0.897 101 S CB 2.152 65.549 63.200 0.329 0.000 1.094 101 S HN 0.727 nan 8.310 nan 0.000 0.473 102 T N -0.537 114.101 114.554 0.139 0.000 2.856 102 T HA 0.500 4.851 4.350 0.002 0.000 0.306 102 T C 0.097 174.826 174.700 0.048 0.000 1.062 102 T CA -0.310 61.786 62.100 -0.007 0.000 1.083 102 T CB -0.101 68.837 68.868 0.117 0.000 0.984 102 T HN 0.591 nan 8.240 nan 0.000 0.542 103 c N 1.862 120.456 118.600 -0.009 0.000 2.707 103 c HA 0.668 5.239 4.570 0.002 0.000 0.313 103 c C 2.011 176.110 174.090 0.015 0.000 1.209 103 c CA -0.082 56.255 56.329 0.013 0.000 1.635 103 c CB 1.681 44.176 42.510 -0.025 0.000 2.206 103 c HN 1.149 nan 8.230 nan 0.000 0.485 104 T N -1.732 112.837 114.554 0.026 0.000 3.033 104 T HA 0.152 4.503 4.350 0.002 0.000 0.248 104 T C 0.708 175.410 174.700 0.004 0.000 1.040 104 T CA 1.158 63.267 62.100 0.015 0.000 1.133 104 T CB -0.159 68.723 68.868 0.023 0.000 0.895 104 T HN 0.844 nan 8.240 nan 0.000 0.465 105 T N -0.656 113.898 114.554 0.001 0.000 2.693 105 T HA 0.524 4.875 4.350 0.002 0.000 0.278 105 T C 1.360 176.048 174.700 -0.019 0.000 0.994 105 T CA 0.044 62.139 62.100 -0.009 0.000 1.033 105 T CB 1.380 70.243 68.868 -0.008 0.000 1.342 105 T HN 0.124 nan 8.240 nan 0.000 0.538 106 S N -0.431 115.254 115.700 -0.025 0.000 2.481 106 S HA -0.043 4.428 4.470 0.002 0.000 0.231 106 S C 1.643 176.216 174.600 -0.045 0.000 0.996 106 S CA 1.421 59.600 58.200 -0.035 0.000 0.942 106 S CB -1.203 61.975 63.200 -0.037 0.000 0.768 106 S HN 1.062 nan 8.310 nan 0.000 0.520 107 T N -2.272 112.259 114.554 -0.038 0.000 2.955 107 T HA 0.294 4.645 4.350 0.002 0.000 0.251 107 T C 0.100 174.782 174.700 -0.029 0.000 1.002 107 T CA -0.342 61.732 62.100 -0.044 0.000 0.970 107 T CB 0.074 68.916 68.868 -0.043 0.000 1.091 107 T HN 0.196 nan 8.240 nan 0.000 0.495 108 E N 1.095 121.289 120.200 -0.011 0.000 2.133 108 E HA 0.566 4.917 4.350 0.002 0.000 0.274 108 E C -0.995 175.624 176.600 0.031 0.000 0.930 108 E CA -0.449 55.959 56.400 0.012 0.000 0.770 108 E CB 1.510 31.224 29.700 0.022 0.000 1.104 108 E HN 0.350 nan 8.360 nan 0.000 0.403 109 c N 2.433 121.064 118.600 0.052 0.000 2.994 109 c HA 0.408 4.979 4.570 0.002 0.000 0.305 109 c C -0.148 174.049 174.090 0.179 0.000 1.251 109 c CA -1.070 55.314 56.329 0.092 0.000 1.478 109 c CB 0.938 43.468 42.510 0.033 0.000 1.922 109 c HN 0.788 nan 8.230 nan 0.000 0.472 110 F N 2.479 122.470 119.950 0.068 0.000 2.518 110 F HA 0.541 5.069 4.527 0.001 0.000 0.359 110 F C 0.805 176.692 175.800 0.144 0.000 1.118 110 F CA 2.008 60.065 58.000 0.095 0.000 1.287 110 F CB -0.056 39.000 39.000 0.093 0.000 1.132 110 F HN 1.174 nan 8.300 nan 0.000 0.587 111 G N 5.241 113.727 108.800 -0.524 0.000 2.483 111 G HA2 0.022 3.983 3.960 0.002 0.000 0.521 111 G HA3 0.022 3.983 3.960 0.002 0.000 0.521 111 G C -3.018 171.825 174.900 -0.094 0.000 1.278 111 G CA -0.715 44.139 45.100 -0.409 0.000 0.965 111 G HN 0.706 nan 8.290 nan 0.000 0.504 112 P HA 0.394 nan 4.420 nan 0.000 0.276 112 P C -0.849 176.478 177.300 0.044 0.000 1.261 112 P CA -0.400 62.669 63.100 -0.052 0.000 0.800 112 P CB 0.666 32.166 31.700 -0.333 0.000 1.066 113 D N 0.723 121.114 120.400 -0.014 0.000 2.302 113 D HA 0.162 4.803 4.640 0.002 0.000 0.248 113 D C 0.202 176.474 176.300 -0.047 0.000 1.094 113 D CA 0.056 54.046 54.000 -0.016 0.000 0.897 113 D CB 1.432 42.215 40.800 -0.029 0.000 1.200 113 D HN 0.298 nan 8.370 nan 0.000 0.429 114 R N 2.093 122.578 120.500 -0.024 0.000 2.335 114 R HA 0.190 4.531 4.340 0.002 0.000 0.302 114 R C -0.833 175.406 176.300 -0.101 0.000 1.147 114 R CA -0.629 55.427 56.100 -0.075 0.000 1.111 114 R CB 0.179 30.477 30.300 -0.004 0.000 1.122 114 R HN 0.464 nan 8.270 nan 0.000 0.557 115 K N 2.608 122.960 120.400 -0.080 0.000 2.525 115 K HA 0.360 4.681 4.320 0.002 0.000 0.254 115 K C -0.887 175.687 176.600 -0.043 0.000 0.934 115 K CA -1.112 55.136 56.287 -0.064 0.000 0.802 115 K CB 2.110 34.581 32.500 -0.049 0.000 1.295 115 K HN 0.083 nan 8.250 nan 0.000 0.433 116 K N 0.000 120.377 120.400 -0.038 0.000 2.780 116 K HA 0.000 4.321 4.320 0.002 0.000 0.191 116 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 116 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543