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_B DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKN 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 0.000 176.718 176.600 0.197 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.506 29.700 -0.324 0.000 0.812 2 W N 2.989 124.351 121.300 0.103 0.000 3.405 2 W HA 0.461 5.123 4.660 0.003 0.000 0.329 2 W C 0.502 177.149 176.519 0.214 0.000 1.142 2 W CA 0.024 57.450 57.345 0.136 0.000 1.235 2 W CB 1.309 30.797 29.460 0.045 0.000 1.341 2 W HN 0.563 nan 8.180 nan 0.000 0.481 3 T N 3.061 117.589 114.554 -0.044 0.000 2.701 3 T HA -0.236 4.116 4.350 0.004 0.000 0.265 3 T C 1.395 175.535 174.700 -0.934 0.000 1.032 3 T CA 2.684 64.486 62.100 -0.496 0.000 1.158 3 T CB -0.505 68.050 68.868 -0.522 0.000 0.854 3 T HN 0.692 nan 8.240 nan 0.000 0.463 4 G N 1.153 108.730 108.800 -2.038 0.000 3.233 4 G HA2 0.150 4.113 3.960 0.004 0.000 0.227 4 G HA3 0.150 4.113 3.960 0.004 0.000 0.227 4 G C -0.207 174.034 174.900 -1.098 0.000 1.175 4 G CA -0.357 43.617 45.100 -1.876 0.000 0.781 4 G HN 0.321 nan 8.290 nan 0.000 0.542 5 D N 0.961 121.046 120.400 -0.524 0.000 2.449 5 D HA 0.245 4.888 4.640 0.004 0.000 0.236 5 D C 0.808 177.050 176.300 -0.097 0.000 1.149 5 D CA 0.279 54.232 54.000 -0.079 0.000 0.878 5 D CB 1.216 42.043 40.800 0.044 0.000 1.198 5 D HN 0.138 nan 8.370 nan 0.000 0.446 6 A N 3.872 126.682 122.820 -0.016 0.000 2.981 6 A HA 0.247 4.570 4.320 0.004 0.000 0.280 6 A C 0.443 178.011 177.584 -0.027 0.000 1.743 6 A CA -0.047 51.976 52.037 -0.023 0.000 1.430 6 A CB -0.542 18.464 19.000 0.009 0.000 1.085 6 A HN 0.499 nan 8.150 nan 0.000 0.597 7 R N 0.035 120.500 120.500 -0.058 0.000 2.810 7 R HA 0.466 4.809 4.340 0.004 0.000 0.266 7 R C -1.742 174.485 176.300 -0.121 0.000 1.061 7 R CA -1.185 54.878 56.100 -0.062 0.000 0.943 7 R CB 0.486 30.765 30.300 -0.036 0.000 1.237 7 R HN 0.168 nan 8.270 nan 0.000 0.459 8 D N 0.070 120.394 120.400 -0.127 0.000 2.417 8 D HA 0.409 5.051 4.640 0.004 0.000 0.250 8 D C 0.139 176.149 176.300 -0.484 0.000 1.166 8 D CA 1.040 54.903 54.000 -0.229 0.000 0.881 8 D CB 1.451 42.194 40.800 -0.096 0.000 1.164 8 D HN 0.696 nan 8.370 nan 0.000 0.467 9 G N 0.396 108.667 108.800 -0.882 0.000 2.489 9 G HA2 0.560 4.523 3.960 0.004 0.000 0.305 9 G HA3 0.560 4.523 3.960 0.004 0.000 0.305 9 G C -1.346 173.187 174.900 -0.612 0.000 1.311 9 G CA -0.771 43.931 45.100 -0.662 0.000 0.813 9 G HN 0.464 nan 8.290 nan 0.000 0.480 10 M N -1.229 118.305 119.600 -0.110 0.000 2.520 10 M HA 0.826 5.308 4.480 0.004 0.000 0.283 10 M C -2.132 174.354 176.300 0.309 0.000 1.237 10 M CA -0.848 54.467 55.300 0.024 0.000 0.885 10 M CB 2.641 35.049 32.600 -0.320 0.000 1.727 10 M HN 0.381 nan 8.290 nan 0.000 0.468 11 F N 0.994 120.939 119.950 -0.009 0.000 2.507 11 F HA 0.566 5.096 4.527 0.004 0.000 0.328 11 F C -0.299 175.443 175.800 -0.096 0.000 1.136 11 F CA -0.659 57.326 58.000 -0.026 0.000 0.930 11 F CB 2.546 41.542 39.000 -0.007 0.000 1.166 11 F HN 0.700 nan 8.300 nan 0.000 0.436 12 S N 1.273 116.966 115.700 -0.012 0.000 2.608 12 S HA 0.585 5.058 4.470 0.004 0.000 0.291 12 S C 0.569 175.157 174.600 -0.021 0.000 1.146 12 S CA -0.069 58.100 58.200 -0.051 0.000 1.043 12 S CB 1.565 64.713 63.200 -0.085 0.000 1.037 12 S HN 1.090 nan 8.310 nan 0.000 0.520 13 G N 0.562 109.345 108.800 -0.029 0.000 2.176 13 G HA2 -0.217 3.746 3.960 0.004 0.000 0.252 13 G HA3 -0.217 3.746 3.960 0.004 0.000 0.252 13 G C -0.049 174.851 174.900 -0.000 0.000 1.024 13 G CA -0.020 45.067 45.100 -0.023 0.000 0.755 13 G HN 0.668 nan 8.290 nan 0.000 0.507 14 V N 0.634 120.557 119.914 0.015 0.000 2.488 14 V HA 0.400 4.523 4.120 0.004 0.000 0.277 14 V C 0.961 177.065 176.094 0.017 0.000 1.046 14 V CA -0.528 61.797 62.300 0.042 0.000 0.986 14 V CB 1.687 33.556 31.823 0.076 0.000 0.989 14 V HN 0.240 nan 8.190 nan 0.000 0.475 15 V N 7.031 126.963 119.914 0.029 0.000 2.406 15 V HA 0.336 4.459 4.120 0.004 0.000 0.272 15 V C 0.254 176.397 176.094 0.082 0.000 1.043 15 V CA -0.354 61.967 62.300 0.036 0.000 0.915 15 V CB 1.251 33.086 31.823 0.020 0.000 0.988 15 V HN 0.631 nan 8.190 nan 0.000 0.466 16 I N 5.272 125.922 120.570 0.134 0.000 2.452 16 I HA 0.174 4.346 4.170 0.004 0.000 0.287 16 I C 1.295 177.596 176.117 0.307 0.000 1.079 16 I CA 0.285 61.727 61.300 0.236 0.000 1.387 16 I CB 1.107 39.316 38.000 0.348 0.000 1.404 16 I HN 0.839 nan 8.210 nan 0.000 0.522 17 T N 1.359 116.088 114.554 0.292 0.000 2.958 17 T HA 0.246 4.599 4.350 0.004 0.000 0.256 17 T C 0.541 175.478 174.700 0.394 0.000 0.983 17 T CA -0.220 62.055 62.100 0.291 0.000 0.924 17 T CB 0.511 69.467 68.868 0.148 0.000 1.136 17 T HN 0.424 nan 8.240 nan 0.000 0.506 18 Q N 0.094 120.067 119.800 0.289 0.000 2.389 18 Q HA 0.663 5.005 4.340 0.004 0.000 0.277 18 Q C -2.052 173.999 176.000 0.085 0.000 1.082 18 Q CA -0.723 55.176 55.803 0.160 0.000 0.810 18 Q CB 2.935 31.728 28.738 0.092 0.000 1.374 18 Q HN 0.393 nan 8.270 nan 0.000 0.422 19 F N 1.522 121.382 119.950 -0.150 0.000 2.574 19 F HA 0.405 4.935 4.527 0.004 0.000 0.313 19 F C -0.942 174.871 175.800 0.023 0.000 1.130 19 F CA -0.468 57.447 58.000 -0.143 0.000 0.936 19 F CB 1.501 40.203 39.000 -0.496 0.000 1.219 19 F HN 0.552 nan 8.300 nan 0.000 0.445 20 H N 3.289 122.363 119.070 0.007 0.000 2.851 20 H HA 0.533 5.092 4.556 0.004 0.000 0.372 20 H C -1.752 173.640 175.328 0.105 0.000 1.158 20 H CA -0.424 55.671 56.048 0.080 0.000 1.159 20 H CB 2.562 32.335 29.762 0.018 0.000 1.757 20 H HN 0.610 nan 8.280 nan 0.000 0.546 21 T N 2.778 116.887 114.554 -0.742 0.000 2.921 21 T HA 0.568 4.920 4.350 0.004 0.000 0.297 21 T C -0.424 173.713 174.700 -0.938 0.000 1.013 21 T CA -0.048 61.711 62.100 -0.568 0.000 0.990 21 T CB 1.454 70.279 68.868 -0.070 0.000 1.023 21 T HN 0.868 nan 8.240 nan 0.000 0.447 22 G N 1.629 109.761 108.800 -1.114 0.000 2.706 22 G HA2 0.681 4.643 3.960 0.004 0.000 0.307 22 G HA3 0.681 4.643 3.960 0.004 0.000 0.307 22 G C -1.951 172.566 174.900 -0.640 0.000 1.307 22 G CA -0.517 44.136 45.100 -0.746 0.000 0.790 22 G HN 0.697 nan 8.290 nan 0.000 0.503 23 Q N -0.921 118.834 119.800 -0.076 0.000 2.389 23 Q HA 0.739 5.081 4.340 0.004 0.000 0.277 23 Q C -2.033 174.141 176.000 0.289 0.000 1.082 23 Q CA -0.844 55.017 55.803 0.098 0.000 0.810 23 Q CB 2.792 31.529 28.738 -0.002 0.000 1.374 23 Q HN 0.670 nan 8.270 nan 0.000 0.422 24 I N 2.663 123.349 120.570 0.194 0.000 2.644 24 I HA 0.247 4.420 4.170 0.004 0.000 0.291 24 I C -1.343 174.736 176.117 -0.064 0.000 1.180 24 I CA -0.317 61.004 61.300 0.033 0.000 1.040 24 I CB 1.809 39.772 38.000 -0.062 0.000 1.255 24 I HN 0.813 nan 8.210 nan 0.000 0.422 25 D N 6.673 127.016 120.400 -0.095 0.000 2.735 25 D HA -0.280 4.362 4.640 0.004 0.000 0.235 25 D C 0.523 176.780 176.300 -0.072 0.000 1.175 25 D CA 1.528 55.469 54.000 -0.097 0.000 0.683 25 D CB -0.928 39.797 40.800 -0.125 0.000 1.008 25 D HN 0.899 nan 8.370 nan 0.000 0.416 26 N N -0.993 117.674 118.700 -0.055 0.000 2.782 26 N HA -0.271 4.472 4.740 0.004 0.000 0.251 26 N C -1.015 174.454 175.510 -0.068 0.000 1.101 26 N CA 1.112 54.131 53.050 -0.052 0.000 0.764 26 N CB -0.349 38.110 38.487 -0.047 0.000 1.122 26 N HN 0.437 nan 8.380 nan 0.000 0.561 27 K N 0.746 121.103 120.400 -0.072 0.000 2.507 27 K HA 0.413 4.736 4.320 0.004 0.000 0.252 27 K C -2.599 173.939 176.600 -0.103 0.000 0.943 27 K CA -1.472 54.746 56.287 -0.114 0.000 0.808 27 K CB 2.340 34.762 32.500 -0.130 0.000 1.142 27 K HN -0.019 nan 8.250 nan 0.000 0.426 28 P HA 0.029 nan 4.420 nan 0.000 0.275 28 P C -1.418 175.741 177.300 -0.236 0.000 1.227 28 P CA -0.030 62.940 63.100 -0.216 0.000 0.781 28 P CB 0.293 31.859 31.700 -0.222 0.000 0.906 29 Y N 1.127 121.394 120.300 -0.056 0.000 2.588 29 Y HA 0.775 5.327 4.550 0.004 0.000 0.343 29 Y C -1.080 174.995 175.900 0.291 0.000 1.065 29 Y CA -1.825 56.319 58.100 0.074 0.000 1.038 29 Y CB 1.115 39.506 38.460 -0.115 0.000 1.297 29 Y HN 0.406 nan 8.280 nan 0.000 0.467 30 F N -0.095 120.071 119.950 0.359 0.000 2.611 30 F HA 0.874 5.404 4.527 0.004 0.000 0.324 30 F C -1.279 174.623 175.800 0.170 0.000 1.061 30 F CA -1.642 56.423 58.000 0.108 0.000 0.954 30 F CB 1.733 40.824 39.000 0.152 0.000 1.301 30 F HN 0.860 nan 8.300 nan 0.000 0.482 31 c N 3.117 121.720 118.600 0.005 0.000 2.783 31 c HA 0.835 5.407 4.570 0.004 0.000 0.312 31 c C -0.578 173.415 174.090 -0.162 0.000 1.182 31 c CA -0.797 55.486 56.329 -0.077 0.000 1.432 31 c CB 0.736 43.320 42.510 0.122 0.000 1.933 31 c HN 0.903 nan 8.230 nan 0.000 0.473 32 I N 1.797 122.283 120.570 -0.139 0.000 2.892 32 I HA 0.767 4.939 4.170 0.004 0.000 0.306 32 I C -0.784 175.303 176.117 -0.051 0.000 1.078 32 I CA -0.317 60.910 61.300 -0.121 0.000 1.032 32 I CB 1.935 39.925 38.000 -0.016 0.000 1.229 32 I HN 0.562 nan 8.210 nan 0.000 0.435 33 E N 2.267 122.463 120.200 -0.006 0.000 2.292 33 E HA 0.674 5.026 4.350 0.004 0.000 0.272 33 E C -1.484 175.139 176.600 0.038 0.000 0.881 33 E CA -0.658 55.734 56.400 -0.013 0.000 0.754 33 E CB 2.511 32.199 29.700 -0.021 0.000 1.201 33 E HN 1.026 nan 8.360 nan 0.000 0.425 34 G N 2.663 111.467 108.800 0.007 0.000 2.642 34 G HA2 0.506 4.469 3.960 0.004 0.000 0.293 34 G HA3 0.506 4.469 3.960 0.004 0.000 0.293 34 G C -1.127 173.789 174.900 0.028 0.000 1.341 34 G CA -0.584 44.541 45.100 0.042 0.000 0.916 34 G HN 0.256 nan 8.290 nan 0.000 0.474 35 K N 1.069 121.498 120.400 0.050 0.000 2.244 35 K HA 0.320 4.642 4.320 0.004 0.000 0.260 35 K C -0.124 176.516 176.600 0.068 0.000 0.951 35 K CA -0.440 55.880 56.287 0.054 0.000 0.826 35 K CB 2.539 35.064 32.500 0.042 0.000 1.108 35 K HN 0.627 nan 8.250 nan 0.000 0.433 36 Q N 0.477 120.334 119.800 0.095 0.000 2.318 36 Q HA 0.241 4.583 4.340 0.004 0.000 0.222 36 Q C -0.154 175.869 176.000 0.037 0.000 1.003 36 Q CA -0.315 55.531 55.803 0.071 0.000 0.936 36 Q CB 1.166 29.954 28.738 0.084 0.000 1.204 36 Q HN 0.501 nan 8.270 nan 0.000 0.524 37 S N -0.289 115.420 115.700 0.016 0.000 2.721 37 S HA 0.541 5.014 4.470 0.004 0.000 0.264 37 S C -0.041 174.556 174.600 -0.005 0.000 1.161 37 S CA 0.409 58.613 58.200 0.007 0.000 1.113 37 S CB 0.507 63.709 63.200 0.005 0.000 1.079 37 S HN 0.926 nan 8.310 nan 0.000 0.479 38 A N 4.084 126.899 122.820 -0.010 0.000 4.919 38 A HA 0.010 4.333 4.320 0.004 0.000 0.331 38 A C 1.769 179.358 177.584 0.007 0.000 1.849 38 A CA 1.836 53.870 52.037 -0.006 0.000 0.713 38 A CB -2.117 16.875 19.000 -0.013 0.000 1.393 38 A HN 2.608 nan 8.150 nan 0.000 0.393 39 G N -2.961 105.852 108.800 0.021 0.000 2.318 39 G HA2 0.291 4.254 3.960 0.004 0.000 0.172 39 G HA3 0.291 4.254 3.960 0.004 0.000 0.172 39 G C 0.670 175.593 174.900 0.039 0.000 1.002 39 G CA 1.121 46.236 45.100 0.025 0.000 0.697 39 G HN 2.432 nan 8.290 nan 0.000 0.483 40 S N 0.354 116.090 115.700 0.061 0.000 2.610 40 S HA 0.774 5.247 4.470 0.004 0.000 0.273 40 S C 0.185 174.860 174.600 0.124 0.000 1.274 40 S CA 0.178 58.434 58.200 0.093 0.000 1.023 40 S CB 2.005 65.275 63.200 0.117 0.000 0.962 40 S HN 0.692 nan 8.310 nan 0.000 0.523 41 S N 1.022 116.767 115.700 0.074 0.000 2.525 41 S HA 0.665 5.138 4.470 0.004 0.000 0.290 41 S C -0.616 173.878 174.600 -0.177 0.000 1.152 41 S CA -0.678 57.511 58.200 -0.017 0.000 1.072 41 S CB 0.832 64.008 63.200 -0.040 0.000 1.027 41 S HN 0.738 nan 8.310 nan 0.000 0.500 42 I N 1.932 122.317 120.570 -0.308 0.000 2.533 42 I HA 0.505 4.678 4.170 0.004 0.000 0.290 42 I C -0.882 175.028 176.117 -0.346 0.000 1.056 42 I CA 0.088 61.024 61.300 -0.607 0.000 1.057 42 I CB 1.813 39.120 38.000 -1.155 0.000 1.240 42 I HN 0.590 nan 8.210 nan 0.000 0.423 43 S N 5.757 121.265 115.700 -0.320 0.000 2.532 43 S HA 0.988 5.460 4.470 0.004 0.000 0.301 43 S C -0.780 173.709 174.600 -0.186 0.000 1.083 43 S CA -0.606 57.477 58.200 -0.195 0.000 1.025 43 S CB 1.752 64.868 63.200 -0.139 0.000 1.056 43 S HN 0.906 nan 8.310 nan 0.000 0.494 44 A N 0.918 123.682 122.820 -0.094 0.000 2.574 44 A HA 0.716 5.039 4.320 0.004 0.000 0.297 44 A C -1.070 176.515 177.584 0.001 0.000 1.062 44 A CA -0.682 51.348 52.037 -0.012 0.000 0.686 44 A CB 0.724 19.717 19.000 -0.012 0.000 1.285 44 A HN 0.879 nan 8.150 nan 0.000 0.403 45 c N 0.544 119.231 118.600 0.146 0.000 2.561 45 c HA 0.881 5.454 4.570 0.004 0.000 0.319 45 c C 0.674 174.800 174.090 0.060 0.000 1.198 45 c CA -0.673 55.648 56.329 -0.014 0.000 1.665 45 c CB 1.358 43.844 42.510 -0.039 0.000 2.258 45 c HN 0.912 nan 8.230 nan 0.000 0.493 46 S N 2.058 117.548 115.700 -0.349 0.000 2.501 46 S HA 0.807 5.279 4.470 0.004 0.000 0.301 46 S C -0.882 173.843 174.600 0.209 0.000 1.096 46 S CA -0.440 57.772 58.200 0.020 0.000 1.063 46 S CB 0.854 64.040 63.200 -0.024 0.000 1.042 46 S HN 0.800 nan 8.310 nan 0.000 0.494 47 M N 4.369 124.151 119.600 0.304 0.000 2.263 47 M HA 0.425 4.908 4.480 0.004 0.000 0.295 47 M C -0.812 175.429 176.300 -0.098 0.000 1.028 47 M CA -0.649 54.660 55.300 0.014 0.000 0.921 47 M CB 1.490 33.905 32.600 -0.307 0.000 1.601 47 M HN 0.693 nan 8.290 nan 0.000 0.440 48 K N 3.686 123.606 120.400 -0.800 0.000 2.484 48 K HA 0.002 4.324 4.320 0.004 0.000 0.280 48 K C 0.037 176.516 176.600 -0.201 0.000 1.013 48 K CA 1.058 56.933 56.287 -0.686 0.000 1.029 48 K CB 0.041 31.977 32.500 -0.941 0.000 0.902 48 K HN 0.936 nan 8.250 nan 0.000 0.481 49 N N 1.051 119.733 118.700 -0.031 0.000 2.681 49 N HA -0.272 4.471 4.740 0.004 0.000 0.250 49 N C -0.628 174.911 175.510 0.048 0.000 1.133 49 N CA 0.808 53.868 53.050 0.017 0.000 0.732 49 N CB -0.892 37.582 38.487 -0.022 0.000 1.107 49 N HN 0.729 nan 8.380 nan 0.000 0.559 50 S N -1.600 114.168 115.700 0.114 0.000 2.576 50 S HA 0.188 4.660 4.470 0.004 0.000 0.272 50 S C 1.439 176.127 174.600 0.147 0.000 1.352 50 S CA -0.003 58.316 58.200 0.199 0.000 1.021 50 S CB 1.786 65.263 63.200 0.461 0.000 0.887 50 S HN 0.207 nan 8.310 nan 0.000 0.542 51 S N 0.942 116.706 115.700 0.106 0.000 2.354 51 S HA -0.115 4.358 4.470 0.004 0.000 0.219 51 S C 1.610 176.180 174.600 -0.050 0.000 1.035 51 S CA 1.619 59.830 58.200 0.018 0.000 1.037 51 S CB -0.736 62.460 63.200 -0.006 0.000 0.956 51 S HN 0.629 nan 8.310 nan 0.000 0.428 52 V N -1.426 118.416 119.914 -0.121 0.000 2.500 52 V HA 0.101 4.224 4.120 0.004 0.000 0.243 52 V C 1.340 177.168 176.094 -0.442 0.000 1.039 52 V CA 1.019 63.077 62.300 -0.403 0.000 1.053 52 V CB -0.568 30.834 31.823 -0.702 0.000 0.695 52 V HN 0.661 nan 8.190 nan 0.000 0.463 53 W N 0.048 121.384 121.300 0.059 0.000 2.991 53 W HA 0.472 5.134 4.660 0.004 0.000 0.391 53 W C 1.983 178.609 176.519 0.179 0.000 1.054 53 W CA 0.264 57.672 57.345 0.105 0.000 1.856 53 W CB 0.011 29.524 29.460 0.088 0.000 1.132 53 W HN 0.167 nan 8.180 nan 0.000 0.601 54 G N 0.682 109.673 108.800 0.317 0.000 2.443 54 G HA2 -0.137 3.825 3.960 0.004 0.000 0.219 54 G HA3 -0.137 3.825 3.960 0.004 0.000 0.219 54 G C 1.700 176.763 174.900 0.272 0.000 1.131 54 G CA 0.996 46.270 45.100 0.289 0.000 0.775 54 G HN 0.238 nan 8.290 nan 0.000 0.547 55 A N 0.540 123.488 122.820 0.215 0.000 2.024 55 A HA 0.032 4.354 4.320 0.004 0.000 0.220 55 A C 2.484 180.212 177.584 0.241 0.000 1.164 55 A CA 2.074 54.224 52.037 0.188 0.000 0.643 55 A CB -0.297 18.781 19.000 0.130 0.000 0.806 55 A HN 0.283 nan 8.150 nan 0.000 0.451 56 S N -1.863 114.023 115.700 0.309 0.000 2.548 56 S HA 0.125 4.598 4.470 0.004 0.000 0.215 56 S C 1.206 176.018 174.600 0.354 0.000 0.976 56 S CA 0.033 58.420 58.200 0.311 0.000 0.908 56 S CB -0.449 62.955 63.200 0.339 0.000 0.781 56 S HN 0.604 nan 8.310 nan 0.000 0.519 57 F N 3.556 123.669 119.950 0.273 0.000 2.045 57 F HA -0.302 4.228 4.527 0.004 0.000 0.297 57 F C 2.555 178.563 175.800 0.347 0.000 1.114 57 F CA 2.133 60.329 58.000 0.326 0.000 1.207 57 F CB -0.816 38.335 39.000 0.252 0.000 0.964 57 F HN 0.324 nan 8.300 nan 0.000 0.486 58 S N -1.467 114.345 115.700 0.186 0.000 2.383 58 S HA -0.165 4.308 4.470 0.004 0.000 0.227 58 S C 1.941 176.562 174.600 0.035 0.000 1.026 58 S CA 1.524 59.750 58.200 0.043 0.000 0.981 58 S CB -1.173 62.130 63.200 0.172 0.000 0.818 58 S HN 0.489 nan 8.310 nan 0.000 0.472 59 T N 2.988 117.595 114.554 0.088 0.000 2.737 59 T HA 0.136 4.488 4.350 0.004 0.000 0.265 59 T C 1.741 176.476 174.700 0.058 0.000 1.038 59 T CA 1.483 63.624 62.100 0.069 0.000 1.144 59 T CB -0.500 68.428 68.868 0.099 0.000 0.866 59 T HN 0.306 nan 8.240 nan 0.000 0.434 60 L N -0.372 120.934 121.223 0.138 0.000 2.093 60 L HA -0.038 4.304 4.340 0.004 0.000 0.208 60 L C 2.371 179.295 176.870 0.089 0.000 1.085 60 L CA 1.239 56.214 54.840 0.224 0.000 0.755 60 L CB -0.573 41.723 42.059 0.396 0.000 0.904 60 L HN 0.266 nan 8.230 nan 0.000 0.435 61 Y N 1.498 121.626 120.300 -0.286 0.000 2.097 61 Y HA -0.309 4.244 4.550 0.004 0.000 0.282 61 Y C 2.534 178.163 175.900 -0.451 0.000 1.152 61 Y CA 1.845 59.418 58.100 -0.878 0.000 1.136 61 Y CB -0.332 37.589 38.460 -0.898 0.000 0.975 61 Y HN 0.187 nan 8.280 nan 0.000 0.498 62 N N 0.274 118.779 118.700 -0.324 0.000 2.036 62 N HA -0.228 4.515 4.740 0.004 0.000 0.195 62 N C 1.880 177.218 175.510 -0.287 0.000 1.037 62 N CA 1.764 54.635 53.050 -0.299 0.000 0.855 62 N CB -0.749 37.664 38.487 -0.124 0.000 1.033 62 N HN 0.413 nan 8.380 nan 0.000 0.423 63 Q N 0.621 120.290 119.800 -0.219 0.000 2.050 63 Q HA 0.080 4.422 4.340 0.004 0.000 0.202 63 Q C 1.891 177.784 176.000 -0.179 0.000 0.980 63 Q CA 1.812 57.454 55.803 -0.268 0.000 0.840 63 Q CB -0.636 28.021 28.738 -0.134 0.000 0.898 63 Q HN 0.395 nan 8.270 nan 0.000 0.424 64 A N -0.182 122.637 122.820 -0.003 0.000 1.902 64 A HA -0.146 4.176 4.320 0.004 0.000 0.217 64 A C 1.999 179.717 177.584 0.224 0.000 1.181 64 A CA 1.468 53.639 52.037 0.223 0.000 0.623 64 A CB -0.795 18.375 19.000 0.283 0.000 0.818 64 A HN 0.437 nan 8.150 nan 0.000 0.443 65 L N -1.715 119.433 121.223 -0.126 0.000 2.056 65 L HA -0.114 4.228 4.340 0.004 0.000 0.207 65 L C 2.256 179.054 176.870 -0.120 0.000 1.078 65 L CA 2.165 56.795 54.840 -0.349 0.000 0.749 65 L CB -0.901 40.657 42.059 -0.834 0.000 0.901 65 L HN 0.527 nan 8.230 nan 0.000 0.433 66 Y N -0.756 119.392 120.300 -0.253 0.000 2.081 66 Y HA -0.341 4.211 4.550 0.004 0.000 0.280 66 Y C 2.183 178.043 175.900 -0.067 0.000 1.163 66 Y CA 2.256 60.217 58.100 -0.230 0.000 1.135 66 Y CB -0.422 37.795 38.460 -0.406 0.000 0.970 66 Y HN 0.204 nan 8.280 nan 0.000 0.498 67 F N -1.415 118.645 119.950 0.184 0.000 2.259 67 F HA -0.146 4.384 4.527 0.004 0.000 0.298 67 F C 2.276 178.116 175.800 0.068 0.000 1.088 67 F CA 0.978 59.052 58.000 0.124 0.000 1.358 67 F CB -1.619 37.503 39.000 0.204 0.000 1.040 67 F HN 0.201 nan 8.300 nan 0.000 0.505 68 Y N 1.083 121.506 120.300 0.205 0.000 2.165 68 Y HA -0.283 4.270 4.550 0.004 0.000 0.286 68 Y C 2.381 178.281 175.900 -0.001 0.000 1.155 68 Y CA 2.262 60.432 58.100 0.117 0.000 1.164 68 Y CB -0.868 37.673 38.460 0.135 0.000 0.978 68 Y HN -0.012 nan 8.280 nan 0.000 0.513 69 T N -0.870 113.594 114.554 -0.151 0.000 2.737 69 T HA -0.166 4.187 4.350 0.004 0.000 0.265 69 T C 1.873 176.405 174.700 -0.279 0.000 1.038 69 T CA 2.247 64.183 62.100 -0.274 0.000 1.144 69 T CB -0.712 68.017 68.868 -0.232 0.000 0.866 69 T HN 0.649 nan 8.240 nan 0.000 0.434 70 T N -0.833 113.573 114.554 -0.246 0.000 2.985 70 T HA 0.256 4.609 4.350 0.004 0.000 0.266 70 T C 1.959 176.593 174.700 -0.111 0.000 1.076 70 T CA 1.068 63.059 62.100 -0.182 0.000 1.135 70 T CB -0.575 68.201 68.868 -0.154 0.000 0.890 70 T HN 0.558 nan 8.240 nan 0.000 0.480 71 G N 2.032 110.776 108.800 -0.093 0.000 2.155 71 G HA2 -0.307 3.655 3.960 0.004 0.000 0.257 71 G HA3 -0.307 3.655 3.960 0.004 0.000 0.257 71 G C -0.043 174.838 174.900 -0.031 0.000 0.983 71 G CA 0.347 45.402 45.100 -0.075 0.000 0.676 71 G HN 1.118 nan 8.290 nan 0.000 0.528 72 Q N 0.146 119.943 119.800 -0.005 0.000 2.373 72 Q HA 0.540 4.882 4.340 0.004 0.000 0.255 72 Q C -2.647 173.307 176.000 -0.077 0.000 0.980 72 Q CA -1.700 54.089 55.803 -0.024 0.000 0.882 72 Q CB 0.937 29.682 28.738 0.011 0.000 1.249 72 Q HN 0.225 nan 8.270 nan 0.000 0.438 73 P HA 0.065 nan 4.420 nan 0.000 0.276 73 P C -0.947 176.258 177.300 -0.159 0.000 1.235 73 P CA -0.208 62.842 63.100 -0.084 0.000 0.772 73 P CB 1.056 32.727 31.700 -0.048 0.000 0.871 74 V N 0.956 120.763 119.914 -0.178 0.000 3.130 74 V HA 0.617 4.740 4.120 0.004 0.000 0.310 74 V C -0.397 175.625 176.094 -0.121 0.000 1.158 74 V CA -1.450 60.689 62.300 -0.267 0.000 1.029 74 V CB 2.314 33.775 31.823 -0.604 0.000 1.057 74 V HN 0.341 nan 8.190 nan 0.000 0.436 75 R N 1.451 121.893 120.500 -0.096 0.000 2.254 75 R HA 0.638 4.981 4.340 0.004 0.000 0.318 75 R C -1.360 174.909 176.300 -0.052 0.000 1.031 75 R CA -0.600 55.431 56.100 -0.114 0.000 0.905 75 R CB 0.979 31.135 30.300 -0.240 0.000 1.050 75 R HN 0.724 nan 8.270 nan 0.000 0.456 76 I N 5.481 126.039 120.570 -0.021 0.000 2.315 76 I HA 0.195 4.367 4.170 0.004 0.000 0.291 76 I C -0.778 175.357 176.117 0.029 0.000 1.006 76 I CA -0.346 61.000 61.300 0.076 0.000 1.265 76 I CB 0.915 38.964 38.000 0.082 0.000 1.387 76 I HN 0.496 nan 8.210 nan 0.000 0.475 77 Y N 7.173 127.514 120.300 0.069 0.000 2.320 77 Y HA 0.516 5.068 4.550 0.004 0.000 0.334 77 Y C -0.194 175.683 175.900 -0.039 0.000 1.055 77 Y CA -0.473 57.607 58.100 -0.034 0.000 1.143 77 Y CB 0.917 39.294 38.460 -0.138 0.000 1.193 77 Y HN 0.545 nan 8.280 nan 0.000 0.477 78 Y N -0.419 119.855 120.300 -0.043 0.000 2.581 78 Y HA 0.733 5.286 4.550 0.005 0.000 0.345 78 Y C -1.334 174.443 175.900 -0.205 0.000 1.036 78 Y CA -1.776 56.232 58.100 -0.153 0.000 1.042 78 Y CB 1.747 40.134 38.460 -0.122 0.000 1.289 78 Y HN 0.501 nan 8.280 nan 0.000 0.471 79 E N 4.545 124.637 120.200 -0.180 0.000 2.182 79 E HA 0.495 4.847 4.350 0.004 0.000 0.258 79 E C -2.961 173.640 176.600 0.001 0.000 0.879 79 E CA -2.628 53.665 56.400 -0.177 0.000 0.754 79 E CB 1.713 31.261 29.700 -0.253 0.000 1.162 79 E HN 0.466 nan 8.360 nan 0.000 0.419 80 P HA 0.162 nan 4.420 nan 0.000 0.272 80 P C 0.534 177.831 177.300 -0.005 0.000 1.230 80 P CA 0.688 63.854 63.100 0.111 0.000 0.788 80 P CB 0.905 32.708 31.700 0.171 0.000 0.949 81 G N 0.479 109.265 108.800 -0.024 0.000 2.168 81 G HA2 -0.261 3.701 3.960 0.004 0.000 0.257 81 G HA3 -0.261 3.701 3.960 0.004 0.000 0.257 81 G C 0.736 175.563 174.900 -0.122 0.000 0.997 81 G CA 0.208 45.283 45.100 -0.042 0.000 0.708 81 G HN 0.379 nan 8.290 nan 0.000 0.520 82 V N -1.215 118.524 119.914 -0.293 0.000 2.346 82 V HA 0.113 4.236 4.120 0.004 0.000 0.244 82 V C 1.558 177.345 176.094 -0.512 0.000 1.037 82 V CA 1.694 63.679 62.300 -0.524 0.000 1.029 82 V CB -0.337 30.965 31.823 -0.869 0.000 0.663 82 V HN 0.480 nan 8.190 nan 0.000 0.454 83 W N 0.412 121.708 121.300 -0.007 0.000 2.315 83 W HA 0.451 5.114 4.660 0.004 0.000 0.316 83 W C 1.046 177.548 176.519 -0.028 0.000 1.211 83 W CA 0.097 57.382 57.345 -0.100 0.000 1.201 83 W CB 0.416 29.758 29.460 -0.197 0.000 1.184 83 W HN 0.058 nan 8.180 nan 0.000 0.544 84 T N -2.067 112.596 114.554 0.181 0.000 2.986 84 T HA 0.013 4.365 4.350 0.004 0.000 0.264 84 T C -0.209 174.576 174.700 0.142 0.000 0.964 84 T CA -0.222 61.951 62.100 0.123 0.000 0.895 84 T CB -0.517 68.397 68.868 0.077 0.000 1.163 84 T HN 0.240 nan 8.240 nan 0.000 0.517 85 Y N 4.652 124.969 120.300 0.029 0.000 2.697 85 Y HA 0.326 4.878 4.550 0.004 0.000 0.349 85 Y C -1.896 174.062 175.900 0.098 0.000 1.120 85 Y CA -2.822 55.298 58.100 0.034 0.000 1.468 85 Y CB 0.899 39.352 38.460 -0.012 0.000 1.182 85 Y HN -0.017 nan 8.280 nan 0.000 0.525 86 P HA -0.130 nan 4.420 nan 0.000 0.216 86 P C -1.388 175.758 177.300 -0.257 0.000 1.153 86 P CA 1.704 64.670 63.100 -0.223 0.000 0.858 86 P CB -0.529 31.059 31.700 -0.186 0.000 0.789 87 P HA -0.145 nan 4.420 nan 0.000 0.220 87 P C 1.422 178.699 177.300 -0.037 0.000 1.148 87 P CA 0.973 63.926 63.100 -0.245 0.000 0.803 87 P CB -0.500 31.044 31.700 -0.260 0.000 0.782 88 F N -0.042 119.857 119.950 -0.085 0.000 2.128 88 F HA -0.162 4.368 4.527 0.004 0.000 0.295 88 F C 1.990 177.770 175.800 -0.032 0.000 1.100 88 F CA 1.111 59.115 58.000 0.007 0.000 1.260 88 F CB -0.511 38.544 39.000 0.091 0.000 1.009 88 F HN -0.332 nan 8.300 nan 0.000 0.476 89 V N 0.960 121.062 119.914 0.313 0.000 2.343 89 V HA -0.326 3.797 4.120 0.004 0.000 0.247 89 V C 2.420 178.534 176.094 0.034 0.000 1.051 89 V CA 2.299 64.721 62.300 0.203 0.000 1.036 89 V CB -0.741 31.178 31.823 0.160 0.000 0.654 89 V HN 0.318 nan 8.190 nan 0.000 0.451 90 K N 0.142 120.534 120.400 -0.013 0.000 2.026 90 K HA -0.146 4.177 4.320 0.004 0.000 0.208 90 K C 2.104 178.655 176.600 -0.082 0.000 1.048 90 K CA 1.624 57.882 56.287 -0.048 0.000 0.929 90 K CB -0.270 32.195 32.500 -0.058 0.000 0.713 90 K HN 0.438 nan 8.250 nan 0.000 0.439 91 A N 0.243 122.990 122.820 -0.123 0.000 2.021 91 A HA 0.100 4.423 4.320 0.004 0.000 0.216 91 A C 1.565 179.016 177.584 -0.222 0.000 1.163 91 A CA 0.718 52.656 52.037 -0.165 0.000 0.676 91 A CB 0.017 18.906 19.000 -0.185 0.000 0.818 91 A HN 0.251 nan 8.150 nan 0.000 0.453 92 L N -3.386 117.673 121.223 -0.274 0.000 3.517 92 L HA 0.423 4.765 4.340 0.004 0.000 0.192 92 L C 0.658 177.438 176.870 -0.150 0.000 1.303 92 L CA 0.489 55.144 54.840 -0.310 0.000 1.685 92 L CB 0.527 42.186 42.059 -0.666 0.000 1.877 92 L HN 0.231 nan 8.230 nan 0.000 0.882 93 T N -2.079 112.444 114.554 -0.052 0.000 2.733 93 T HA 0.155 4.508 4.350 0.004 0.000 0.312 93 T C -0.088 174.807 174.700 0.324 0.000 1.590 93 T CA 0.128 62.279 62.100 0.085 0.000 1.005 93 T CB 1.236 70.119 68.868 0.026 0.000 1.528 93 T HN 0.360 nan 8.240 nan 0.000 0.496 94 S N 1.381 117.227 115.700 0.242 0.000 2.524 94 S HA 0.217 4.690 4.470 0.004 0.000 0.216 94 S C 0.518 175.183 174.600 0.108 0.000 0.987 94 S CA -0.208 58.142 58.200 0.251 0.000 0.909 94 S CB -0.281 62.979 63.200 0.100 0.000 0.781 94 S HN 0.604 nan 8.310 nan 0.000 0.521 95 N N 3.178 121.964 118.700 0.143 0.000 2.475 95 N HA 0.468 5.211 4.740 0.004 0.000 0.267 95 N C -0.391 175.190 175.510 0.119 0.000 1.169 95 N CA 0.297 53.379 53.050 0.053 0.000 0.947 95 N CB 1.110 39.581 38.487 -0.026 0.000 1.061 95 N HN 0.508 nan 8.380 nan 0.000 0.466 96 A N 2.262 125.001 122.820 -0.135 0.000 2.331 96 A HA 0.349 4.672 4.320 0.004 0.000 0.283 96 A C -0.006 177.541 177.584 -0.062 0.000 1.142 96 A CA -0.607 51.395 52.037 -0.059 0.000 0.812 96 A CB 0.261 19.003 19.000 -0.429 0.000 1.074 96 A HN 0.634 nan 8.150 nan 0.000 0.497 97 L N 3.892 125.142 121.223 0.046 0.000 2.360 97 L HA 0.420 4.762 4.340 0.004 0.000 0.276 97 L C 0.819 177.627 176.870 -0.103 0.000 1.121 97 L CA 0.672 55.517 54.840 0.008 0.000 0.845 97 L CB 1.392 43.486 42.059 0.057 0.000 1.143 97 L HN 0.778 nan 8.230 nan 0.000 0.452 98 V N 1.938 121.729 119.914 -0.204 0.000 3.398 98 V HA 0.825 4.948 4.120 0.004 0.000 0.298 98 V C 0.364 176.358 176.094 -0.167 0.000 1.496 98 V CA 0.495 62.536 62.300 -0.432 0.000 1.044 98 V CB -0.110 30.963 31.823 -1.250 0.000 0.880 98 V HN 0.964 nan 8.190 nan 0.000 0.443 99 G N 0.047 108.860 108.800 0.022 0.000 2.355 99 G HA2 0.575 4.538 3.960 0.004 0.000 0.296 99 G HA3 0.575 4.538 3.960 0.004 0.000 0.296 99 G C -2.067 173.047 174.900 0.357 0.000 1.507 99 G CA -0.649 44.489 45.100 0.064 0.000 0.823 99 G HN 0.307 nan 8.290 nan 0.000 0.569 100 L N 0.012 121.458 121.223 0.372 0.000 2.466 100 L HA 0.811 5.154 4.340 0.004 0.000 0.258 100 L C -0.270 176.872 176.870 0.454 0.000 0.973 100 L CA -0.846 54.265 54.840 0.451 0.000 0.826 100 L CB 2.645 45.003 42.059 0.499 0.000 1.372 100 L HN 0.627 nan 8.230 nan 0.000 0.409 101 S N -0.610 115.307 115.700 0.362 0.000 2.556 101 S HA 0.544 5.017 4.470 0.004 0.000 0.271 101 S C -0.558 174.104 174.600 0.104 0.000 1.135 101 S CA -0.750 57.638 58.200 0.315 0.000 0.858 101 S CB 2.205 65.601 63.200 0.327 0.000 1.114 101 S HN 0.719 nan 8.310 nan 0.000 0.468 102 T N -0.690 113.971 114.554 0.178 0.000 2.856 102 T HA 0.515 4.868 4.350 0.004 0.000 0.306 102 T C 0.010 174.747 174.700 0.061 0.000 1.062 102 T CA -0.348 61.777 62.100 0.042 0.000 1.083 102 T CB -0.154 68.807 68.868 0.156 0.000 0.984 102 T HN 0.594 nan 8.240 nan 0.000 0.542 103 c N 1.706 120.304 118.600 -0.003 0.000 2.634 103 c HA 0.660 5.233 4.570 0.004 0.000 0.313 103 c C 1.810 175.910 174.090 0.017 0.000 1.198 103 c CA -0.508 55.829 56.329 0.014 0.000 1.605 103 c CB 1.536 44.031 42.510 -0.024 0.000 2.196 103 c HN 1.159 nan 8.230 nan 0.000 0.486 104 T N 0.135 114.706 114.554 0.028 0.000 3.031 104 T HA 0.114 4.466 4.350 0.004 0.000 0.254 104 T C 0.861 175.566 174.700 0.008 0.000 1.060 104 T CA 1.653 63.765 62.100 0.020 0.000 1.135 104 T CB -0.027 68.859 68.868 0.029 0.000 0.896 104 T HN 0.941 nan 8.240 nan 0.000 0.472 105 T N -1.406 113.151 114.554 0.005 0.000 2.645 105 T HA 0.448 4.801 4.350 0.004 0.000 0.273 105 T C 1.371 176.063 174.700 -0.013 0.000 0.960 105 T CA 0.273 62.370 62.100 -0.004 0.000 1.051 105 T CB 0.924 69.790 68.868 -0.003 0.000 1.366 105 T HN 0.009 nan 8.240 nan 0.000 0.536 106 S N -1.164 114.526 115.700 -0.017 0.000 2.481 106 S HA 0.033 4.505 4.470 0.004 0.000 0.231 106 S C 1.563 176.143 174.600 -0.033 0.000 0.996 106 S CA 1.392 59.578 58.200 -0.024 0.000 0.942 106 S CB -0.717 62.468 63.200 -0.024 0.000 0.768 106 S HN 0.810 nan 8.310 nan 0.000 0.520 107 T N 0.196 114.732 114.554 -0.030 0.000 2.980 107 T HA 0.221 4.573 4.350 0.004 0.000 0.252 107 T C -0.503 174.180 174.700 -0.028 0.000 0.962 107 T CA -0.159 61.917 62.100 -0.040 0.000 0.932 107 T CB 0.173 69.016 68.868 -0.041 0.000 1.188 107 T HN 0.206 nan 8.240 nan 0.000 0.500 108 E N 1.549 121.744 120.200 -0.008 0.000 2.130 108 E HA 0.458 4.811 4.350 0.004 0.000 0.284 108 E C -0.849 175.771 176.600 0.032 0.000 1.018 108 E CA -0.140 56.269 56.400 0.014 0.000 0.817 108 E CB 0.881 30.594 29.700 0.023 0.000 1.078 108 E HN 0.352 nan 8.360 nan 0.000 0.396 109 c N 2.563 121.195 118.600 0.053 0.000 2.994 109 c HA 0.412 4.984 4.570 0.004 0.000 0.304 109 c C -0.076 174.127 174.090 0.189 0.000 1.273 109 c CA -1.068 55.319 56.329 0.095 0.000 1.537 109 c CB 0.955 43.489 42.510 0.040 0.000 2.001 109 c HN 0.739 nan 8.230 nan 0.000 0.471 110 F N 2.251 122.243 119.950 0.070 0.000 2.518 110 F HA 0.540 5.069 4.527 0.003 0.000 0.359 110 F C 0.827 176.716 175.800 0.149 0.000 1.118 110 F CA 1.971 60.030 58.000 0.099 0.000 1.287 110 F CB -0.059 39.001 39.000 0.100 0.000 1.132 110 F HN 1.164 nan 8.300 nan 0.000 0.587 111 G N 5.184 113.674 108.800 -0.518 0.000 2.483 111 G HA2 0.007 3.969 3.960 0.004 0.000 0.521 111 G HA3 0.007 3.969 3.960 0.004 0.000 0.521 111 G C -2.979 171.879 174.900 -0.069 0.000 1.278 111 G CA -0.741 44.135 45.100 -0.372 0.000 0.965 111 G HN 0.700 nan 8.290 nan 0.000 0.504 112 P HA 0.417 nan 4.420 nan 0.000 0.274 112 P C -0.819 176.533 177.300 0.086 0.000 1.246 112 P CA -0.289 62.814 63.100 0.006 0.000 0.795 112 P CB 0.563 32.138 31.700 -0.209 0.000 1.006 113 D N 0.778 121.189 120.400 0.020 0.000 2.339 113 D HA 0.196 4.838 4.640 0.004 0.000 0.245 113 D C 0.324 176.607 176.300 -0.028 0.000 1.115 113 D CA 0.201 54.203 54.000 0.004 0.000 0.917 113 D CB 0.825 41.613 40.800 -0.021 0.000 1.192 113 D HN 0.287 nan 8.370 nan 0.000 0.428 114 R N 1.484 121.971 120.500 -0.022 0.000 2.407 114 R HA 0.286 4.628 4.340 0.004 0.000 0.298 114 R C -1.040 175.195 176.300 -0.108 0.000 1.166 114 R CA -0.683 55.368 56.100 -0.082 0.000 1.006 114 R CB 0.317 30.610 30.300 -0.012 0.000 1.145 114 R HN 0.522 nan 8.270 nan 0.000 0.538 115 K N 2.374 122.721 120.400 -0.089 0.000 2.557 115 K HA 0.360 4.682 4.320 0.004 0.000 0.261 115 K C -1.276 175.294 176.600 -0.050 0.000 0.932 115 K CA -1.119 55.124 56.287 -0.074 0.000 0.829 115 K CB 1.861 34.324 32.500 -0.062 0.000 1.358 115 K HN 0.146 nan 8.250 nan 0.000 0.430 116 K N 2.031 122.406 120.400 -0.041 0.000 2.258 116 K HA 0.122 4.445 4.320 0.004 0.000 0.264 116 K C -0.227 176.364 176.600 -0.015 0.000 1.007 116 K CA -0.588 55.685 56.287 -0.022 0.000 0.941 116 K CB 0.186 32.676 32.500 -0.016 0.000 0.966 116 K HN 0.474 nan 8.250 nan 0.000 0.480 117 N N 0.000 118.697 118.700 -0.006 0.000 1.763 117 N HA 0.000 4.743 4.740 0.004 0.000 0.220 117 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 117 N CB 0.000 38.489 38.487 0.004 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667