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 2ow8_1_l DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.596 176.600 -0.007 0.000 0.988 11 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 11 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 12 R N 1.242 121.753 120.500 0.019 0.000 2.621 12 R HA 0.184 4.524 4.340 0.000 0.000 0.292 12 R C -0.053 176.286 176.300 0.065 0.000 0.969 12 R CA -1.190 54.929 56.100 0.032 0.000 0.887 12 R CB 1.085 31.392 30.300 0.011 0.000 1.180 12 R HN 0.093 nan 8.270 nan 0.000 0.450 13 Q N 2.233 122.062 119.800 0.049 0.000 2.628 13 Q HA 0.004 4.344 4.340 0.000 0.000 0.234 13 Q C -0.560 175.468 176.000 0.046 0.000 1.348 13 Q CA 0.410 56.241 55.803 0.048 0.000 0.865 13 Q CB -0.308 28.450 28.738 0.032 0.000 1.671 13 Q HN 0.429 nan 8.270 nan 0.000 0.552 14 V N 3.516 123.467 119.914 0.062 0.000 2.162 14 V HA 0.206 4.326 4.120 0.000 0.000 0.255 14 V C 1.497 177.617 176.094 0.044 0.000 1.304 14 V CA 0.328 62.661 62.300 0.056 0.000 1.198 14 V CB -0.545 31.323 31.823 0.075 0.000 1.333 14 V HN 0.751 nan 8.190 nan 0.000 0.493 15 A N 3.103 125.942 122.820 0.031 0.000 1.836 15 A HA -0.104 4.216 4.320 0.000 0.000 0.215 15 A C 1.603 179.197 177.584 0.018 0.000 1.214 15 A CA 1.327 53.376 52.037 0.021 0.000 0.636 15 A CB -0.569 18.440 19.000 0.015 0.000 0.847 15 A HN 0.598 nan 8.150 nan 0.000 0.451 16 S N 0.906 116.615 115.700 0.016 0.000 2.611 16 S HA 0.400 4.870 4.470 0.000 0.000 0.317 16 S C 0.435 175.046 174.600 0.018 0.000 1.208 16 S CA 0.055 58.262 58.200 0.012 0.000 1.217 16 S CB -0.270 62.937 63.200 0.011 0.000 1.085 16 S HN 0.824 nan 8.310 nan 0.000 0.529 17 G N 2.315 111.123 108.800 0.012 0.000 2.552 17 G HA2 0.723 4.683 3.960 0.000 0.000 0.324 17 G HA3 0.723 4.683 3.960 0.000 0.000 0.324 17 G C -0.756 174.143 174.900 -0.002 0.000 1.217 17 G CA -0.945 44.168 45.100 0.021 0.000 0.989 17 G HN 0.459 nan 8.290 nan 0.000 0.490 18 R N -0.716 119.791 120.500 0.012 0.000 2.500 18 R HA 0.626 4.966 4.340 0.000 0.000 0.299 18 R C -0.599 175.662 176.300 -0.064 0.000 1.038 18 R CA -0.510 55.553 56.100 -0.062 0.000 0.903 18 R CB 1.597 31.928 30.300 0.053 0.000 1.177 18 R HN 0.727 nan 8.270 nan 0.000 0.455 19 A N 3.667 126.365 122.820 -0.203 0.000 2.293 19 A HA 0.556 4.876 4.320 0.000 0.000 0.312 19 A C -1.266 176.207 177.584 -0.185 0.000 1.309 19 A CA -0.582 51.401 52.037 -0.091 0.000 0.839 19 A CB 0.236 19.211 19.000 -0.041 0.000 1.155 19 A HN 0.603 nan 8.150 nan 0.000 0.501 20 Y N 2.583 122.907 120.300 0.040 0.000 2.404 20 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 20 Y C 0.247 176.181 175.900 0.056 0.000 0.970 20 Y CA -0.606 57.521 58.100 0.045 0.000 1.180 20 Y CB 0.938 39.430 38.460 0.053 0.000 1.138 20 Y HN 0.496 nan 8.280 nan 0.000 0.510 21 I N 4.398 125.062 120.570 0.157 0.000 2.321 21 I HA 0.237 4.407 4.170 0.000 0.000 0.291 21 I C -0.492 175.729 176.117 0.173 0.000 0.998 21 I CA -0.371 61.004 61.300 0.125 0.000 1.227 21 I CB 0.981 39.017 38.000 0.060 0.000 1.368 21 I HN 0.697 nan 8.210 nan 0.000 0.466 22 H N 6.347 125.444 119.070 0.045 0.000 2.840 22 H HA 0.764 5.320 4.556 0.000 0.000 0.340 22 H C -1.663 173.665 175.328 0.000 0.000 1.004 22 H CA -0.694 55.370 56.048 0.028 0.000 1.288 22 H CB 1.608 31.393 29.762 0.039 0.000 1.607 22 H HN 0.703 nan 8.280 nan 0.000 0.522 23 A N 3.751 126.810 122.820 0.397 0.000 2.539 23 A HA 0.648 4.968 4.320 0.000 0.000 0.296 23 A C -1.187 176.476 177.584 0.131 0.000 1.073 23 A CA -0.354 51.763 52.037 0.132 0.000 0.700 23 A CB 2.203 21.193 19.000 -0.016 0.000 1.296 23 A HN 0.620 nan 8.150 nan 0.000 0.405 24 S N -1.066 114.633 115.700 -0.000 0.000 2.688 24 S HA 0.617 5.087 4.470 0.000 0.000 0.275 24 S C -1.540 172.998 174.600 -0.104 0.000 1.175 24 S CA -0.295 57.919 58.200 0.025 0.000 0.818 24 S CB 0.621 63.922 63.200 0.168 0.000 1.157 24 S HN 0.699 nan 8.310 nan 0.000 0.482 25 Y N 1.909 122.247 120.300 0.063 0.000 2.801 25 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 25 Y C 1.080 177.013 175.900 0.055 0.000 1.088 25 Y CA -0.257 57.875 58.100 0.053 0.000 1.444 25 Y CB -0.240 38.252 38.460 0.054 0.000 1.251 25 Y HN 0.615 nan 8.280 nan 0.000 0.522 26 N N 0.039 118.828 118.700 0.149 0.000 2.575 26 N HA 0.072 4.813 4.740 0.000 0.000 0.258 26 N C -0.793 174.758 175.510 0.068 0.000 1.019 26 N CA 0.142 53.261 53.050 0.114 0.000 0.909 26 N CB 0.723 39.282 38.487 0.120 0.000 1.728 26 N HN 0.196 nan 8.380 nan 0.000 0.604 27 N N -1.169 117.554 118.700 0.038 0.000 2.710 27 N HA 0.301 5.041 4.740 0.000 0.000 0.257 27 N C -2.184 173.289 175.510 -0.062 0.000 1.140 27 N CA -0.236 52.814 53.050 -0.001 0.000 0.953 27 N CB 1.581 40.075 38.487 0.011 0.000 1.664 27 N HN -0.070 nan 8.380 nan 0.000 0.497 28 T N 2.812 117.307 114.554 -0.099 0.000 2.824 28 T HA 0.494 4.844 4.350 0.000 0.000 0.282 28 T C -0.559 174.032 174.700 -0.182 0.000 0.993 28 T CA -0.574 61.425 62.100 -0.168 0.000 0.967 28 T CB 0.758 69.543 68.868 -0.137 0.000 0.960 28 T HN 0.474 nan 8.240 nan 0.000 0.441 29 I N 3.462 123.845 120.570 -0.313 0.000 2.412 29 I HA 0.664 4.834 4.170 0.000 0.000 0.296 29 I C -1.319 174.761 176.117 -0.062 0.000 0.987 29 I CA -0.884 60.300 61.300 -0.193 0.000 1.180 29 I CB 1.389 39.222 38.000 -0.278 0.000 1.340 29 I HN 0.323 nan 8.210 nan 0.000 0.455 30 V N 6.576 126.509 119.914 0.032 0.000 2.378 30 V HA 0.498 4.618 4.120 0.000 0.000 0.288 30 V C -0.037 176.143 176.094 0.143 0.000 1.016 30 V CA -0.359 61.983 62.300 0.070 0.000 0.840 30 V CB 1.497 33.337 31.823 0.029 0.000 0.994 30 V HN 0.876 nan 8.190 nan 0.000 0.431 31 T N 5.826 120.474 114.554 0.157 0.000 2.876 31 T HA 0.710 5.060 4.350 0.000 0.000 0.289 31 T C -0.735 174.095 174.700 0.217 0.000 1.014 31 T CA -0.478 61.726 62.100 0.173 0.000 0.986 31 T CB 1.914 70.838 68.868 0.092 0.000 1.021 31 T HN 0.315 nan 8.240 nan 0.000 0.458 32 I N 3.252 123.941 120.570 0.197 0.000 2.466 32 I HA 0.544 4.714 4.170 0.000 0.000 0.289 32 I C 0.435 176.666 176.117 0.190 0.000 1.026 32 I CA -0.643 60.785 61.300 0.214 0.000 1.078 32 I CB 1.444 39.558 38.000 0.189 0.000 1.249 32 I HN 0.882 nan 8.210 nan 0.000 0.429 33 T N 1.339 116.048 114.554 0.258 0.000 2.887 33 T HA 0.659 5.009 4.350 0.000 0.000 0.292 33 T C -0.601 174.204 174.700 0.175 0.000 1.087 33 T CA -0.798 61.428 62.100 0.210 0.000 1.009 33 T CB 2.477 71.515 68.868 0.283 0.000 1.203 33 T HN 0.472 nan 8.240 nan 0.000 0.518 34 D N 0.150 120.625 120.400 0.124 0.000 2.433 34 D HA 0.338 4.978 4.640 0.000 0.000 0.255 34 D C -2.160 174.190 176.300 0.084 0.000 1.226 34 D CA -2.447 51.607 54.000 0.090 0.000 1.015 34 D CB -0.667 40.170 40.800 0.060 0.000 1.091 34 D HN 0.266 nan 8.370 nan 0.000 0.527 35 P HA 0.017 nan 4.420 nan 0.000 0.261 35 P C -0.680 176.646 177.300 0.043 0.000 1.288 35 P CA 0.990 64.116 63.100 0.044 0.000 0.751 35 P CB -0.179 31.542 31.700 0.034 0.000 1.103 36 D N -4.705 115.729 120.400 0.057 0.000 2.704 36 D HA 0.177 4.817 4.640 0.000 0.000 0.291 36 D C 1.243 177.588 176.300 0.076 0.000 1.610 36 D CA 0.031 54.063 54.000 0.053 0.000 0.807 36 D CB -0.589 40.234 40.800 0.037 0.000 1.233 36 D HN 0.076 nan 8.370 nan 0.000 0.445 37 G N 0.872 109.746 108.800 0.122 0.000 2.458 37 G HA2 -0.376 3.584 3.960 0.000 0.000 0.237 37 G HA3 -0.376 3.584 3.960 0.000 0.000 0.237 37 G C 0.354 175.319 174.900 0.108 0.000 1.113 37 G CA 0.055 45.266 45.100 0.185 0.000 0.655 37 G HN 0.443 nan 8.290 nan 0.000 0.513 38 N N 3.085 121.822 118.700 0.061 0.000 2.036 38 N HA 0.063 4.803 4.740 0.000 0.000 0.288 38 N C -2.164 173.354 175.510 0.014 0.000 1.293 38 N CA 0.786 53.851 53.050 0.025 0.000 0.808 38 N CB 0.518 39.019 38.487 0.023 0.000 1.040 38 N HN 0.385 nan 8.380 nan 0.000 0.489 39 P HA 0.103 nan 4.420 nan 0.000 0.271 39 P C 0.230 177.524 177.300 -0.010 0.000 1.216 39 P CA 0.030 63.104 63.100 -0.043 0.000 0.771 39 P CB 1.126 32.783 31.700 -0.071 0.000 0.864 40 I N 0.829 121.408 120.570 0.015 0.000 3.100 40 I HA 0.123 4.293 4.170 0.000 0.000 0.289 40 I C 1.337 177.507 176.117 0.087 0.000 0.842 40 I CA 0.484 61.808 61.300 0.039 0.000 2.545 40 I CB -0.788 37.240 38.000 0.047 0.000 1.614 40 I HN 0.329 nan 8.210 nan 0.000 0.481 41 T N -0.901 113.744 114.554 0.151 0.000 2.819 41 T HA 0.624 4.974 4.350 0.000 0.000 0.271 41 T C -0.602 174.352 174.700 0.423 0.000 0.986 41 T CA -0.387 61.886 62.100 0.288 0.000 0.989 41 T CB 2.379 71.376 68.868 0.214 0.000 1.396 41 T HN 0.581 nan 8.240 nan 0.000 0.597 42 W N -1.389 119.932 121.300 0.035 0.000 2.698 42 W HA 0.702 5.362 4.660 0.000 0.000 0.445 42 W C -1.848 174.684 176.519 0.021 0.000 1.013 42 W CA -0.518 56.841 57.345 0.023 0.000 1.202 42 W CB 0.368 29.829 29.460 0.002 0.000 1.453 42 W HN 1.187 nan 8.180 nan 0.000 0.610 43 S N 0.642 116.248 115.700 -0.155 0.000 2.715 43 S HA 0.468 4.938 4.470 0.000 0.000 0.290 43 S C -1.733 172.818 174.600 -0.082 0.000 1.008 43 S CA 0.348 58.272 58.200 -0.461 0.000 0.850 43 S CB 0.846 63.859 63.200 -0.311 0.000 1.059 43 S HN 1.152 nan 8.310 nan 0.000 0.455 44 S N 1.581 117.217 115.700 -0.106 0.000 2.607 44 S HA 0.707 5.177 4.470 0.000 0.000 0.273 44 S C 1.178 175.769 174.600 -0.015 0.000 1.148 44 S CA 0.162 58.387 58.200 0.042 0.000 0.833 44 S CB 0.998 64.347 63.200 0.249 0.000 1.130 44 S HN 1.336 nan 8.310 nan 0.000 0.470 45 G N 1.543 110.328 108.800 -0.026 0.000 2.421 45 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 45 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 45 G C 1.401 176.358 174.900 0.096 0.000 1.171 45 G CA 1.067 46.139 45.100 -0.048 0.000 0.775 45 G HN 1.053 nan 8.290 nan 0.000 0.543 46 G N 0.863 109.722 108.800 0.098 0.000 2.459 46 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 46 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 46 G C 2.040 177.009 174.900 0.116 0.000 1.183 46 G CA 2.574 47.745 45.100 0.119 0.000 0.776 46 G HN 0.888 nan 8.290 nan 0.000 0.552 47 V N -0.112 119.873 119.914 0.117 0.000 2.332 47 V HA -0.173 3.947 4.120 0.000 0.000 0.248 47 V C 2.674 178.792 176.094 0.039 0.000 1.055 47 V CA 1.946 64.296 62.300 0.085 0.000 1.038 47 V CB -0.661 31.187 31.823 0.041 0.000 0.651 47 V HN 0.395 nan 8.190 nan 0.000 0.450 48 I N 1.504 122.103 120.570 0.048 0.000 2.700 48 I HA 0.112 4.282 4.170 0.000 0.000 0.261 48 I C 1.760 177.961 176.117 0.140 0.000 1.219 48 I CA 1.385 62.734 61.300 0.080 0.000 1.463 48 I CB -0.592 37.453 38.000 0.075 0.000 1.092 48 I HN 0.703 nan 8.210 nan 0.000 0.452 49 G N -0.117 108.761 108.800 0.130 0.000 2.165 49 G HA2 -0.148 3.812 3.960 0.000 0.000 0.144 49 G HA3 -0.148 3.812 3.960 0.000 0.000 0.144 49 G C -0.575 174.119 174.900 -0.342 0.000 1.049 49 G CA -0.811 44.226 45.100 -0.105 0.000 0.741 49 G HN 0.173 nan 8.290 nan 0.000 0.493 50 Y N 0.028 120.313 120.300 -0.025 0.000 2.331 50 Y HA 0.648 5.198 4.550 0.000 0.000 0.326 50 Y C 0.434 176.329 175.900 -0.009 0.000 1.020 50 Y CA -0.924 57.163 58.100 -0.022 0.000 1.136 50 Y CB 1.992 40.421 38.460 -0.053 0.000 1.157 50 Y HN 0.179 nan 8.280 nan 0.000 0.444 51 K N 0.190 120.652 120.400 0.103 0.000 2.712 51 K HA 0.459 4.779 4.320 0.000 0.000 0.311 51 K C 0.412 177.048 176.600 0.060 0.000 1.218 51 K CA -0.432 55.899 56.287 0.073 0.000 0.987 51 K CB -0.603 31.926 32.500 0.049 0.000 3.372 51 K HN 0.547 nan 8.250 nan 0.000 1.126 52 G N 1.243 110.067 108.800 0.040 0.000 2.721 52 G HA2 0.115 4.075 3.960 0.000 0.000 0.291 52 G HA3 0.115 4.075 3.960 0.000 0.000 0.291 52 G C 0.610 175.538 174.900 0.046 0.000 0.451 52 G CA 1.547 46.669 45.100 0.036 0.000 1.150 52 G HN 0.715 nan 8.290 nan 0.000 0.217 53 S N 1.734 117.465 115.700 0.052 0.000 4.083 53 S HA -0.337 4.133 4.470 0.000 0.000 0.252 53 S C 2.500 177.146 174.600 0.078 0.000 1.833 53 S CA 1.897 60.134 58.200 0.061 0.000 4.169 53 S CB -1.280 61.953 63.200 0.055 0.000 0.304 53 S HN 0.979 nan 8.310 nan 0.000 0.456 54 R N 1.745 122.300 120.500 0.091 0.000 2.554 54 R HA -0.091 4.249 4.340 0.000 0.000 0.168 54 R C 1.856 178.219 176.300 0.105 0.000 0.734 54 R CA 1.975 58.149 56.100 0.124 0.000 1.017 54 R CB -1.446 28.965 30.300 0.184 0.000 0.576 54 R HN 0.860 nan 8.270 nan 0.000 0.529 55 K N -2.025 118.450 120.400 0.125 0.000 11.112 55 K HA -0.206 4.114 4.320 0.000 0.000 0.520 55 K C 0.825 177.425 176.600 0.001 0.000 0.409 55 K CA 1.895 58.226 56.287 0.073 0.000 1.888 55 K CB -1.764 30.770 32.500 0.056 0.000 0.791 55 K HN 0.662 nan 8.250 nan 0.000 1.246 56 G N 1.136 109.933 108.800 -0.006 0.000 2.422 56 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 56 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 56 G C -1.087 173.775 174.900 -0.062 0.000 1.210 56 G CA 0.603 45.665 45.100 -0.063 0.000 0.930 56 G HN 0.337 nan 8.290 nan 0.000 0.468 57 T N 2.459 116.955 114.554 -0.097 0.000 2.827 57 T HA 0.478 4.828 4.350 0.000 0.000 0.328 57 T C -2.136 172.525 174.700 -0.065 0.000 1.598 57 T CA -0.638 61.426 62.100 -0.059 0.000 1.043 57 T CB 1.655 70.539 68.868 0.027 0.000 1.447 57 T HN 0.117 nan 8.240 nan 0.000 0.491 58 P HA -0.206 nan 4.420 nan 0.000 0.219 58 P C 0.936 178.256 177.300 0.032 0.000 1.159 58 P CA 1.726 64.826 63.100 0.000 0.000 0.944 58 P CB -0.231 31.493 31.700 0.040 0.000 0.792 59 Y N 0.077 120.330 120.300 -0.077 0.000 2.118 59 Y HA -0.192 4.358 4.550 0.000 0.000 0.260 59 Y C 2.388 178.178 175.900 -0.184 0.000 1.087 59 Y CA 1.371 59.409 58.100 -0.104 0.000 1.075 59 Y CB -1.490 36.924 38.460 -0.076 0.000 0.995 59 Y HN -0.039 nan 8.280 nan 0.000 0.475 60 A N 1.209 123.713 122.820 -0.526 0.000 1.861 60 A HA -0.436 3.884 4.320 0.000 0.000 0.248 60 A C 2.481 179.691 177.584 -0.622 0.000 2.075 60 A CA 3.835 55.357 52.037 -0.859 0.000 0.818 60 A CB -1.967 16.738 19.000 -0.491 0.000 0.844 60 A HN 1.045 nan 8.150 nan 0.000 0.498 61 A N -2.356 120.258 122.820 -0.343 0.000 1.978 61 A HA -0.233 4.087 4.320 0.000 0.000 0.220 61 A C 2.109 179.567 177.584 -0.211 0.000 1.170 61 A CA 2.102 53.995 52.037 -0.240 0.000 0.636 61 A CB -0.549 18.352 19.000 -0.165 0.000 0.810 61 A HN 0.668 nan 8.150 nan 0.000 0.448 62 Q N -0.296 119.387 119.800 -0.196 0.000 2.152 62 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 62 Q C 1.895 177.797 176.000 -0.164 0.000 0.985 62 Q CA 1.479 57.206 55.803 -0.126 0.000 0.863 62 Q CB -0.299 28.416 28.738 -0.038 0.000 0.904 62 Q HN 0.551 nan 8.270 nan 0.000 0.422 63 L N -0.028 121.014 121.223 -0.301 0.000 2.056 63 L HA -0.057 4.283 4.340 0.000 0.000 0.207 63 L C 2.453 179.198 176.870 -0.208 0.000 1.078 63 L CA 1.545 56.218 54.840 -0.278 0.000 0.749 63 L CB -2.026 39.752 42.059 -0.469 0.000 0.901 63 L HN 0.145 nan 8.230 nan 0.000 0.433 64 A N -0.211 122.474 122.820 -0.225 0.000 2.186 64 A HA -0.045 4.275 4.320 0.000 0.000 0.219 64 A C 2.405 179.919 177.584 -0.118 0.000 1.159 64 A CA 1.516 53.457 52.037 -0.159 0.000 0.680 64 A CB -0.386 18.529 19.000 -0.141 0.000 0.787 64 A HN 0.415 nan 8.150 nan 0.000 0.467 65 A N -0.272 122.482 122.820 -0.110 0.000 1.849 65 A HA 0.172 4.492 4.320 0.000 0.000 0.214 65 A C 2.000 179.539 177.584 -0.074 0.000 1.269 65 A CA 0.923 52.914 52.037 -0.076 0.000 0.605 65 A CB -0.861 18.101 19.000 -0.063 0.000 0.937 65 A HN 0.495 nan 8.150 nan 0.000 0.461 66 L N 0.495 121.677 121.223 -0.070 0.000 2.095 66 L HA -0.331 4.009 4.340 0.000 0.000 0.229 66 L C 1.713 178.542 176.870 -0.069 0.000 1.097 66 L CA 3.083 57.888 54.840 -0.059 0.000 0.813 66 L CB -1.299 40.732 42.059 -0.047 0.000 0.907 66 L HN 0.483 nan 8.230 nan 0.000 0.445 67 D N -0.318 120.032 120.400 -0.084 0.000 2.091 67 D HA -0.094 4.546 4.640 0.000 0.000 0.199 67 D C 2.165 178.404 176.300 -0.102 0.000 0.980 67 D CA 1.443 55.387 54.000 -0.095 0.000 0.831 67 D CB -0.162 40.569 40.800 -0.114 0.000 0.987 67 D HN 0.476 nan 8.370 nan 0.000 0.460 68 A N 1.598 124.357 122.820 -0.103 0.000 2.009 68 A HA -0.226 4.094 4.320 0.000 0.000 0.222 68 A C 2.304 179.848 177.584 -0.068 0.000 1.175 68 A CA 2.660 54.649 52.037 -0.081 0.000 0.651 68 A CB -0.738 18.231 19.000 -0.052 0.000 0.815 68 A HN 0.285 nan 8.150 nan 0.000 0.459 69 A N -0.066 122.708 122.820 -0.077 0.000 1.832 69 A HA -0.158 4.162 4.320 0.000 0.000 0.214 69 A C 1.990 179.493 177.584 -0.135 0.000 1.200 69 A CA 1.827 53.809 52.037 -0.090 0.000 0.610 69 A CB -0.650 18.305 19.000 -0.075 0.000 0.842 69 A HN 0.552 nan 8.150 nan 0.000 0.444 70 K N 0.148 120.477 120.400 -0.118 0.000 2.148 70 K HA -0.285 4.035 4.320 0.000 0.000 0.213 70 K C 1.879 178.348 176.600 -0.218 0.000 1.050 70 K CA 1.873 58.080 56.287 -0.133 0.000 0.932 70 K CB -0.375 32.073 32.500 -0.086 0.000 0.717 70 K HN 0.363 nan 8.250 nan 0.000 0.462 71 K N 0.885 121.183 120.400 -0.171 0.000 1.981 71 K HA -0.137 4.183 4.320 0.000 0.000 0.227 71 K C 2.225 178.374 176.600 -0.751 0.000 1.030 71 K CA 1.600 57.793 56.287 -0.157 0.000 1.042 71 K CB -1.056 31.473 32.500 0.049 0.000 0.749 71 K HN 0.232 nan 8.250 nan 0.000 0.445 72 A N 0.857 123.477 122.820 -0.333 0.000 2.285 72 A HA -0.178 4.142 4.320 0.000 0.000 0.214 72 A C 2.111 179.436 177.584 -0.432 0.000 1.188 72 A CA 1.502 53.359 52.037 -0.300 0.000 0.707 72 A CB -0.535 18.444 19.000 -0.034 0.000 0.771 72 A HN 0.334 nan 8.150 nan 0.000 0.488 73 M N -0.615 118.681 119.600 -0.506 0.000 2.134 73 M HA 0.107 4.587 4.480 0.000 0.000 0.262 73 M C 1.964 178.040 176.300 -0.373 0.000 1.076 73 M CA 1.700 56.799 55.300 -0.334 0.000 1.143 73 M CB -0.311 32.147 32.600 -0.238 0.000 1.346 73 M HN 0.338 nan 8.290 nan 0.000 0.421 74 A N -1.551 120.903 122.820 -0.609 0.000 2.310 74 A HA 0.048 4.368 4.320 0.000 0.000 0.230 74 A C 0.456 178.109 177.584 0.114 0.000 1.294 74 A CA 0.376 52.255 52.037 -0.264 0.000 0.898 74 A CB -1.133 17.838 19.000 -0.049 0.000 0.917 74 A HN 0.752 nan 8.150 nan 0.000 0.491 75 Y N -2.292 118.011 120.300 0.004 0.000 2.590 75 Y HA 0.374 4.924 4.550 0.000 0.000 0.263 75 Y C 1.319 177.223 175.900 0.008 0.000 1.069 75 Y CA -0.344 57.761 58.100 0.008 0.000 1.242 75 Y CB 0.357 38.824 38.460 0.013 0.000 1.357 75 Y HN 0.375 nan 8.280 nan 0.000 0.556 76 G N 2.286 111.113 108.800 0.044 0.000 2.502 76 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 76 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 76 G C -0.693 174.226 174.900 0.032 0.000 1.021 76 G CA -0.400 44.714 45.100 0.022 0.000 1.333 76 G HN 0.095 nan 8.290 nan 0.000 0.508 77 M N 2.273 121.879 119.600 0.011 0.000 3.396 77 M HA 0.256 4.736 4.480 0.000 0.000 0.255 77 M C 1.521 177.823 176.300 0.003 0.000 1.398 77 M CA -0.492 54.820 55.300 0.020 0.000 1.554 77 M CB 0.682 33.295 32.600 0.022 0.000 1.070 77 M HN 0.516 nan 8.290 nan 0.000 0.587 78 Q N -0.044 119.760 119.800 0.006 0.000 1.755 78 Q HA 0.024 4.364 4.340 0.000 0.000 0.320 78 Q C 1.134 177.132 176.000 -0.003 0.000 0.959 78 Q CA 0.934 56.736 55.803 -0.000 0.000 0.889 78 Q CB -1.106 27.634 28.738 0.003 0.000 0.920 78 Q HN 0.522 nan 8.270 nan 0.000 0.421 79 S N 2.152 117.852 115.700 -0.000 0.000 3.188 79 S HA 0.079 4.549 4.470 0.000 0.000 0.257 79 S C 0.260 174.856 174.600 -0.007 0.000 1.163 79 S CA -0.386 57.811 58.200 -0.004 0.000 1.259 79 S CB -1.334 61.865 63.200 -0.002 0.000 0.995 79 S HN 0.274 nan 8.310 nan 0.000 0.474 80 V N 0.673 120.582 119.914 -0.008 0.000 2.372 80 V HA 0.413 4.533 4.120 0.000 0.000 0.261 80 V C -0.244 175.833 176.094 -0.029 0.000 1.055 80 V CA -1.259 61.033 62.300 -0.013 0.000 0.930 80 V CB -0.165 31.656 31.823 -0.003 0.000 1.031 80 V HN 0.252 nan 8.190 nan 0.000 0.479 81 D N 4.116 124.491 120.400 -0.042 0.000 2.571 81 D HA 0.279 4.919 4.640 0.000 0.000 0.231 81 D C 0.304 176.560 176.300 -0.073 0.000 1.133 81 D CA 0.800 54.765 54.000 -0.058 0.000 0.862 81 D CB 1.036 41.791 40.800 -0.076 0.000 1.179 81 D HN 0.901 nan 8.370 nan 0.000 0.474 82 V N 0.480 120.357 119.914 -0.063 0.000 2.349 82 V HA 0.592 4.712 4.120 0.000 0.000 0.284 82 V C -0.315 175.741 176.094 -0.063 0.000 1.014 82 V CA -0.697 61.567 62.300 -0.060 0.000 0.826 82 V CB 0.528 32.328 31.823 -0.037 0.000 1.009 82 V HN 0.386 nan 8.190 nan 0.000 0.431 83 I N 5.024 125.543 120.570 -0.085 0.000 2.689 83 I HA 0.755 4.925 4.170 0.000 0.000 0.299 83 I C 0.026 176.119 176.117 -0.040 0.000 1.059 83 I CA -1.252 60.005 61.300 -0.071 0.000 1.055 83 I CB 2.484 40.421 38.000 -0.105 0.000 1.243 83 I HN 0.649 nan 8.210 nan 0.000 0.425 84 V N 2.352 122.256 119.914 -0.017 0.000 3.093 84 V HA 0.734 4.855 4.120 0.000 0.000 0.320 84 V C -0.425 175.679 176.094 0.016 0.000 1.093 84 V CA -0.717 61.588 62.300 0.008 0.000 1.016 84 V CB 1.864 33.691 31.823 0.006 0.000 1.096 84 V HN 0.799 nan 8.190 nan 0.000 0.452 85 R N 0.886 121.405 120.500 0.032 0.000 2.542 85 R HA 0.595 4.935 4.340 0.000 0.000 0.284 85 R C -0.088 176.207 176.300 -0.009 0.000 1.167 85 R CA 0.058 56.165 56.100 0.012 0.000 1.000 85 R CB 1.566 31.879 30.300 0.021 0.000 1.229 85 R HN 1.834 nan 8.270 nan 0.000 0.416 86 G N 1.145 109.928 108.800 -0.027 0.000 2.631 86 G HA2 -0.219 3.741 3.960 0.000 0.000 0.504 86 G HA3 -0.219 3.741 3.960 0.000 0.000 0.504 86 G C -0.756 174.156 174.900 0.020 0.000 1.306 86 G CA -0.461 44.622 45.100 -0.029 0.000 0.897 86 G HN 0.634 nan 8.290 nan 0.000 0.520 87 T N -1.867 112.718 114.554 0.052 0.000 2.815 87 T HA 0.870 5.220 4.350 0.000 0.000 0.289 87 T C 0.341 175.106 174.700 0.109 0.000 1.000 87 T CA 0.618 62.780 62.100 0.104 0.000 0.958 87 T CB 1.550 70.511 68.868 0.155 0.000 0.944 87 T HN 2.357 nan 8.240 nan 0.000 0.442 88 G N 1.063 109.824 108.800 -0.065 0.000 2.660 88 G HA2 0.726 4.686 3.960 0.000 0.000 0.290 88 G HA3 0.726 4.686 3.960 0.000 0.000 0.290 88 G C -0.915 173.628 174.900 -0.594 0.000 1.432 88 G CA -0.603 44.234 45.100 -0.438 0.000 0.807 88 G HN 0.996 nan 8.290 nan 0.000 0.485 89 A N -1.060 121.242 122.820 -0.864 0.000 2.351 89 A HA 0.681 5.001 4.320 0.000 0.000 0.257 89 A C 1.566 179.008 177.584 -0.237 0.000 1.087 89 A CA 1.033 52.787 52.037 -0.472 0.000 0.798 89 A CB 0.253 19.019 19.000 -0.390 0.000 1.033 89 A HN 2.752 nan 8.150 nan 0.000 0.488 90 G N 0.919 109.638 108.800 -0.134 0.000 2.267 90 G HA2 -0.390 3.570 3.960 0.000 0.000 0.257 90 G HA3 -0.390 3.570 3.960 0.000 0.000 0.257 90 G C 1.082 175.935 174.900 -0.079 0.000 0.998 90 G CA 1.372 46.413 45.100 -0.098 0.000 0.620 90 G HN 1.358 nan 8.290 nan 0.000 0.529 91 R N 0.415 120.861 120.500 -0.089 0.000 2.309 91 R HA 0.064 4.404 4.340 0.000 0.000 0.159 91 R C 1.776 178.058 176.300 -0.030 0.000 0.734 91 R CA 1.781 57.849 56.100 -0.054 0.000 1.244 91 R CB -0.922 29.348 30.300 -0.050 0.000 0.574 91 R HN 0.207 nan 8.270 nan 0.000 0.582 92 E N 0.486 120.676 120.200 -0.017 0.000 2.149 92 E HA -0.303 4.047 4.350 0.000 0.000 0.215 92 E C 2.152 178.747 176.600 -0.008 0.000 1.055 92 E CA 2.469 58.865 56.400 -0.006 0.000 0.870 92 E CB -0.409 29.293 29.700 0.003 0.000 0.764 92 E HN 0.493 nan 8.360 nan 0.000 0.463 93 Q N -0.236 119.559 119.800 -0.007 0.000 1.935 93 Q HA -0.183 4.157 4.340 0.000 0.000 0.212 93 Q C 2.165 178.160 176.000 -0.009 0.000 1.008 93 Q CA 2.326 58.128 55.803 -0.003 0.000 0.868 93 Q CB -1.021 27.720 28.738 0.005 0.000 0.946 93 Q HN 0.401 nan 8.270 nan 0.000 0.418 94 A N 0.638 123.447 122.820 -0.019 0.000 1.873 94 A HA -0.150 4.170 4.320 0.000 0.000 0.218 94 A C 1.320 178.890 177.584 -0.023 0.000 1.193 94 A CA 1.243 53.263 52.037 -0.029 0.000 0.629 94 A CB -0.951 18.018 19.000 -0.051 0.000 0.826 94 A HN 0.429 nan 8.150 nan 0.000 0.447 95 I N 0.024 120.581 120.570 -0.021 0.000 2.734 95 I HA 0.011 4.181 4.170 0.000 0.000 0.301 95 I C 1.391 177.501 176.117 -0.012 0.000 1.127 95 I CA 0.563 61.853 61.300 -0.015 0.000 2.292 95 I CB -0.637 37.356 38.000 -0.012 0.000 1.590 95 I HN 0.548 nan 8.210 nan 0.000 1.053 96 R N 2.537 123.029 120.500 -0.013 0.000 3.602 96 R HA 0.001 4.341 4.340 0.000 0.000 0.030 96 R C 1.524 177.817 176.300 -0.011 0.000 0.816 96 R CA 0.587 56.681 56.100 -0.010 0.000 2.885 96 R CB -0.800 29.496 30.300 -0.007 0.000 1.029 96 R HN 0.249 nan 8.270 nan 0.000 0.515 97 A N 2.901 125.715 122.820 -0.011 0.000 2.186 97 A HA 0.024 4.344 4.320 0.000 0.000 0.219 97 A C 1.948 179.522 177.584 -0.017 0.000 1.159 97 A CA 1.174 53.204 52.037 -0.012 0.000 0.680 97 A CB -0.630 18.365 19.000 -0.008 0.000 0.787 97 A HN 0.312 nan 8.150 nan 0.000 0.467 98 L N -0.137 121.074 121.223 -0.019 0.000 1.915 98 L HA -0.319 4.021 4.340 0.000 0.000 0.225 98 L C 3.084 179.941 176.870 -0.023 0.000 1.084 98 L CA 1.980 56.807 54.840 -0.022 0.000 0.788 98 L CB -1.039 41.008 42.059 -0.020 0.000 0.892 98 L HN 0.658 nan 8.230 nan 0.000 0.434 99 Q N 1.312 121.101 119.800 -0.020 0.000 2.217 99 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 99 Q C 1.478 177.467 176.000 -0.020 0.000 0.988 99 Q CA 2.050 57.842 55.803 -0.020 0.000 0.878 99 Q CB -0.554 28.173 28.738 -0.017 0.000 0.909 99 Q HN 0.512 nan 8.270 nan 0.000 0.424 100 A N 0.651 123.460 122.820 -0.018 0.000 2.840 100 A HA 0.340 4.660 4.320 0.000 0.000 0.269 100 A C 1.027 178.599 177.584 -0.020 0.000 1.439 100 A CA 0.395 52.422 52.037 -0.017 0.000 1.083 100 A CB -0.402 18.590 19.000 -0.013 0.000 1.019 100 A HN 0.653 nan 8.150 nan 0.000 0.607 101 S N -2.841 112.844 115.700 -0.025 0.000 3.294 101 S HA 0.216 4.686 4.470 0.000 0.000 0.195 101 S C 1.003 175.579 174.600 -0.040 0.000 0.943 101 S CA 0.623 58.804 58.200 -0.030 0.000 1.266 101 S CB -0.861 62.321 63.200 -0.029 0.000 1.152 101 S HN 1.108 nan 8.310 nan 0.000 0.386 102 G N 2.113 110.889 108.800 -0.040 0.000 2.583 102 G HA2 0.649 4.609 3.960 0.000 0.000 0.280 102 G HA3 0.649 4.609 3.960 0.000 0.000 0.280 102 G C -0.478 174.395 174.900 -0.045 0.000 1.376 102 G CA -0.645 44.425 45.100 -0.050 0.000 1.043 102 G HN 0.310 nan 8.290 nan 0.000 0.538 103 L N 0.061 121.255 121.223 -0.047 0.000 2.466 103 L HA 0.212 4.552 4.340 0.000 0.000 0.257 103 L C 0.328 177.182 176.870 -0.026 0.000 1.189 103 L CA -0.318 54.499 54.840 -0.038 0.000 0.813 103 L CB 0.878 42.913 42.059 -0.039 0.000 1.118 103 L HN 0.404 nan 8.230 nan 0.000 0.471 104 Q N 1.717 121.504 119.800 -0.021 0.000 2.586 104 Q HA -0.047 4.293 4.340 0.000 0.000 0.312 104 Q C 0.615 176.604 176.000 -0.017 0.000 1.165 104 Q CA 0.191 55.984 55.803 -0.017 0.000 1.065 104 Q CB -0.590 28.140 28.738 -0.013 0.000 1.054 104 Q HN 0.458 nan 8.270 nan 0.000 0.408 105 V N -0.081 119.821 119.914 -0.019 0.000 3.413 105 V HA 0.072 4.192 4.120 0.000 0.000 0.344 105 V C 0.715 176.796 176.094 -0.022 0.000 1.225 105 V CA -0.472 61.816 62.300 -0.021 0.000 1.324 105 V CB -0.544 31.266 31.823 -0.021 0.000 1.161 105 V HN 0.272 nan 8.190 nan 0.000 0.432 106 K N 1.405 121.793 120.400 -0.019 0.000 2.494 106 K HA 0.083 4.403 4.320 0.000 0.000 0.273 106 K C 0.657 177.243 176.600 -0.023 0.000 0.970 106 K CA 1.366 57.642 56.287 -0.018 0.000 0.963 106 K CB 0.374 32.866 32.500 -0.015 0.000 0.913 106 K HN 0.807 nan 8.250 nan 0.000 0.502 107 S N 0.878 116.566 115.700 -0.021 0.000 3.393 107 S HA -0.167 4.303 4.470 0.000 0.000 0.655 107 S C -0.602 173.981 174.600 -0.028 0.000 0.634 107 S CA -0.321 57.864 58.200 -0.024 0.000 1.428 107 S CB -0.924 62.259 63.200 -0.029 0.000 0.998 107 S HN 0.390 nan 8.310 nan 0.000 0.915 108 I N 5.684 126.240 120.570 -0.023 0.000 2.342 108 I HA 0.775 4.945 4.170 0.000 0.000 0.291 108 I C 0.439 176.541 176.117 -0.025 0.000 1.010 108 I CA -0.375 60.911 61.300 -0.023 0.000 1.308 108 I CB 1.520 39.510 38.000 -0.017 0.000 1.400 108 I HN 0.404 nan 8.210 nan 0.000 0.488 109 V N 4.094 123.990 119.914 -0.029 0.000 3.204 109 V HA 0.515 4.635 4.120 0.000 0.000 0.298 109 V C -1.106 174.971 176.094 -0.028 0.000 1.328 109 V CA -0.784 61.499 62.300 -0.029 0.000 1.035 109 V CB 2.493 34.294 31.823 -0.037 0.000 1.095 109 V HN 0.836 nan 8.190 nan 0.000 0.442 110 D N 0.864 121.251 120.400 -0.022 0.000 2.490 110 D HA 0.546 5.186 4.640 0.000 0.000 0.232 110 D C -1.952 174.339 176.300 -0.016 0.000 1.053 110 D CA -0.122 53.868 54.000 -0.016 0.000 0.914 110 D CB 2.892 43.686 40.800 -0.010 0.000 1.431 110 D HN 0.644 nan 8.370 nan 0.000 0.483 111 D N 0.364 120.758 120.400 -0.011 0.000 2.886 111 D HA 0.355 4.995 4.640 0.000 0.000 0.216 111 D C -1.738 174.557 176.300 -0.009 0.000 1.256 111 D CA -0.108 53.887 54.000 -0.008 0.000 0.844 111 D CB 1.987 42.784 40.800 -0.005 0.000 1.669 111 D HN 0.312 nan 8.370 nan 0.000 0.513 112 T N 3.595 118.141 114.554 -0.013 0.000 3.798 112 T HA 0.368 4.718 4.350 0.000 0.000 0.339 112 T C -2.549 172.137 174.700 -0.024 0.000 0.967 112 T CA -0.763 61.322 62.100 -0.025 0.000 1.046 112 T CB 1.890 70.745 68.868 -0.021 0.000 1.092 112 T HN 0.249 nan 8.240 nan 0.000 0.465 113 P HA 0.841 nan 4.420 nan 0.000 0.287 113 P C -1.361 175.920 177.300 -0.032 0.000 1.270 113 P CA -0.668 62.418 63.100 -0.023 0.000 0.844 113 P CB 1.471 33.158 31.700 -0.023 0.000 1.068 114 V N 2.643 122.552 119.914 -0.007 0.000 2.950 114 V HA 0.190 4.310 4.120 0.000 0.000 0.295 114 V C -2.086 174.039 176.094 0.052 0.000 1.297 114 V CA -0.924 61.371 62.300 -0.008 0.000 0.962 114 V CB 2.247 34.060 31.823 -0.017 0.000 1.081 114 V HN 0.600 nan 8.190 nan 0.000 0.432 115 P HA 0.104 nan 4.420 nan 0.000 0.258 115 P C 0.405 177.608 177.300 -0.163 0.000 1.559 115 P CA -0.019 63.090 63.100 0.016 0.000 0.855 115 P CB -0.604 31.046 31.700 -0.084 0.000 1.594 116 H N -0.341 118.722 119.070 -0.012 0.000 2.284 116 H HA -0.216 4.340 4.556 0.000 0.000 0.322 116 H C -0.672 174.657 175.328 0.002 0.000 0.973 116 H CA 0.657 56.702 56.048 -0.005 0.000 1.076 116 H CB -3.081 26.679 29.762 -0.003 0.000 1.596 116 H HN 0.315 nan 8.280 nan 0.000 0.361 117 N N -0.956 117.691 118.700 -0.088 0.000 2.385 117 N HA -0.104 4.636 4.740 0.000 0.000 0.290 117 N C 0.763 176.166 175.510 -0.180 0.000 1.440 117 N CA 1.393 54.389 53.050 -0.090 0.000 0.633 117 N CB -0.917 37.551 38.487 -0.032 0.000 0.927 117 N HN 0.937 nan 8.380 nan 0.000 0.496 118 G N 0.341 109.061 108.800 -0.134 0.000 3.194 118 G HA2 0.461 4.421 3.960 0.000 0.000 0.160 118 G HA3 0.461 4.421 3.960 0.000 0.000 0.160 118 G C 0.630 175.497 174.900 -0.056 0.000 1.267 118 G CA 0.002 45.024 45.100 -0.130 0.000 0.962 118 G HN 0.645 nan 8.290 nan 0.000 0.612 119 C N 0.011 119.290 119.300 -0.035 0.000 0.000 119 C HA 0.259 4.719 4.460 0.000 0.000 0.000 119 C C 1.208 176.205 174.990 0.011 0.000 0.000 119 C CA -0.223 58.789 59.018 -0.010 0.000 0.000 119 C CB -0.494 27.243 27.740 -0.004 0.000 0.000 119 C HN 0.476 nan 8.230 nan 0.000 0.000 120 R N 1.726 122.234 120.500 0.015 0.000 2.421 120 R HA 0.227 4.567 4.340 0.000 0.000 0.305 120 R C -1.718 174.609 176.300 0.044 0.000 1.039 120 R CA -0.161 55.952 56.100 0.022 0.000 1.003 120 R CB 0.059 30.365 30.300 0.009 0.000 0.959 120 R HN 0.639 nan 8.270 nan 0.000 0.427 121 P HA 0.450 nan 4.420 nan 0.000 0.348 121 P C -1.280 175.997 177.300 -0.037 0.000 1.239 121 P CA -0.765 62.397 63.100 0.103 0.000 0.783 121 P CB 1.115 32.996 31.700 0.301 0.000 1.515 122 K N -0.776 119.488 120.400 -0.225 0.000 2.397 122 K HA 0.224 4.544 4.320 0.000 0.000 0.253 122 K C 0.976 177.307 176.600 -0.449 0.000 0.932 122 K CA -0.607 55.498 56.287 -0.304 0.000 0.795 122 K CB 1.741 34.080 32.500 -0.268 0.000 1.159 122 K HN 0.323 nan 8.250 nan 0.000 0.424 123 K N 1.500 121.753 120.400 -0.246 0.000 2.397 123 K HA -0.338 3.982 4.320 0.000 0.000 0.202 123 K C 1.476 177.941 176.600 -0.225 0.000 1.043 123 K CA 1.319 57.493 56.287 -0.188 0.000 0.934 123 K CB 0.025 32.458 32.500 -0.111 0.000 0.743 123 K HN 0.272 nan 8.250 nan 0.000 0.485 124 K N 1.729 121.924 120.400 -0.340 0.000 1.977 124 K HA -0.189 4.131 4.320 0.000 0.000 0.218 124 K C 1.926 178.430 176.600 -0.161 0.000 1.051 124 K CA 2.259 58.394 56.287 -0.253 0.000 0.953 124 K CB -0.371 31.968 32.500 -0.268 0.000 0.727 124 K HN 0.490 nan 8.250 nan 0.000 0.445 125 F N 0.323 120.270 119.950 -0.006 0.000 2.776 125 F HA 0.352 4.879 4.527 0.000 0.000 0.300 125 F C 1.057 176.853 175.800 -0.005 0.000 1.116 125 F CA -0.762 57.234 58.000 -0.006 0.000 1.375 125 F CB -0.619 38.381 39.000 0.000 0.000 1.109 125 F HN -0.144 nan 8.300 nan 0.000 0.585 126 R N 0.000 120.536 120.500 0.060 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.159 56.100 0.098 0.000 0.921 126 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535