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 3dwq_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 0.000 176.711 176.600 0.185 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.510 29.700 -0.316 0.000 0.812 2 W N 2.716 124.077 121.300 0.102 0.000 3.573 2 W HA 0.468 5.129 4.660 0.002 0.000 0.306 2 W C 0.406 177.069 176.519 0.240 0.000 1.227 2 W CA 0.020 57.455 57.345 0.149 0.000 1.212 2 W CB 1.359 30.849 29.460 0.050 0.000 1.331 2 W HN 0.534 nan 8.180 nan 0.000 0.524 3 T N 2.788 117.261 114.554 -0.134 0.000 2.680 3 T HA -0.167 4.184 4.350 0.002 0.000 0.268 3 T C 1.407 175.530 174.700 -0.961 0.000 1.033 3 T CA 2.489 64.257 62.100 -0.554 0.000 1.152 3 T CB -0.468 68.041 68.868 -0.598 0.000 0.859 3 T HN 0.662 nan 8.240 nan 0.000 0.452 4 G N 1.386 108.967 108.800 -2.031 0.000 3.314 4 G HA2 0.119 4.080 3.960 0.002 0.000 0.238 4 G HA3 0.119 4.080 3.960 0.002 0.000 0.238 4 G C -0.237 174.080 174.900 -0.970 0.000 1.184 4 G CA -0.372 43.643 45.100 -1.808 0.000 0.806 4 G HN 0.313 nan 8.290 nan 0.000 0.536 5 D N 0.984 121.120 120.400 -0.440 0.000 2.449 5 D HA 0.243 4.884 4.640 0.002 0.000 0.236 5 D C 0.810 177.066 176.300 -0.074 0.000 1.149 5 D CA 0.226 54.200 54.000 -0.043 0.000 0.878 5 D CB 1.337 42.178 40.800 0.068 0.000 1.198 5 D HN 0.131 nan 8.370 nan 0.000 0.446 6 A N 4.112 126.930 122.820 -0.004 0.000 3.030 6 A HA 0.167 4.488 4.320 0.002 0.000 0.273 6 A C 0.412 177.983 177.584 -0.022 0.000 1.841 6 A CA 0.171 52.198 52.037 -0.016 0.000 1.479 6 A CB -0.429 18.578 19.000 0.013 0.000 1.048 6 A HN 0.403 nan 8.150 nan 0.000 0.612 7 R N 0.315 120.784 120.500 -0.053 0.000 2.817 7 R HA 0.339 4.680 4.340 0.002 0.000 0.268 7 R C -1.483 174.749 176.300 -0.112 0.000 1.027 7 R CA -1.191 54.875 56.100 -0.056 0.000 0.928 7 R CB 0.937 31.216 30.300 -0.034 0.000 1.228 7 R HN 0.357 nan 8.270 nan 0.000 0.469 8 D N 0.482 120.816 120.400 -0.110 0.000 2.450 8 D HA 0.343 4.983 4.640 0.002 0.000 0.247 8 D C 0.191 176.238 176.300 -0.421 0.000 1.162 8 D CA 1.052 54.935 54.000 -0.194 0.000 0.879 8 D CB 1.367 42.131 40.800 -0.060 0.000 1.163 8 D HN 0.663 nan 8.370 nan 0.000 0.472 9 G N 0.389 108.675 108.800 -0.856 0.000 2.489 9 G HA2 0.590 4.551 3.960 0.002 0.000 0.305 9 G HA3 0.590 4.551 3.960 0.002 0.000 0.305 9 G C -1.368 173.085 174.900 -0.744 0.000 1.311 9 G CA -0.750 43.921 45.100 -0.715 0.000 0.813 9 G HN 0.471 nan 8.290 nan 0.000 0.480 10 M N -1.206 118.266 119.600 -0.214 0.000 2.470 10 M HA 0.791 5.271 4.480 0.002 0.000 0.285 10 M C -2.188 174.279 176.300 0.279 0.000 1.213 10 M CA -0.798 54.492 55.300 -0.017 0.000 0.901 10 M CB 2.569 34.980 32.600 -0.314 0.000 1.718 10 M HN 0.366 nan 8.290 nan 0.000 0.469 11 F N 1.316 121.279 119.950 0.023 0.000 2.460 11 F HA 0.531 5.060 4.527 0.002 0.000 0.341 11 F C -0.165 175.583 175.800 -0.086 0.000 1.130 11 F CA -0.582 57.414 58.000 -0.006 0.000 0.962 11 F CB 2.354 41.363 39.000 0.014 0.000 1.171 11 F HN 0.687 nan 8.300 nan 0.000 0.436 12 S N 1.538 117.218 115.700 -0.035 0.000 2.617 12 S HA 0.551 5.022 4.470 0.002 0.000 0.283 12 S C 0.519 175.101 174.600 -0.029 0.000 1.189 12 S CA -0.092 58.070 58.200 -0.063 0.000 1.036 12 S CB 1.508 64.649 63.200 -0.098 0.000 1.014 12 S HN 1.071 nan 8.310 nan 0.000 0.522 13 G N 0.922 109.701 108.800 -0.034 0.000 2.272 13 G HA2 -0.197 3.764 3.960 0.002 0.000 0.280 13 G HA3 -0.197 3.764 3.960 0.002 0.000 0.280 13 G C -0.185 174.715 174.900 -0.001 0.000 1.067 13 G CA -0.106 44.978 45.100 -0.027 0.000 0.902 13 G HN 0.648 nan 8.290 nan 0.000 0.500 14 V N 0.312 120.233 119.914 0.012 0.000 2.407 14 V HA 0.442 4.563 4.120 0.002 0.000 0.278 14 V C 0.872 176.978 176.094 0.020 0.000 1.037 14 V CA -0.759 61.567 62.300 0.043 0.000 0.900 14 V CB 1.844 33.716 31.823 0.082 0.000 0.983 14 V HN 0.258 nan 8.190 nan 0.000 0.459 15 V N 6.898 126.830 119.914 0.030 0.000 2.408 15 V HA 0.305 4.426 4.120 0.002 0.000 0.267 15 V C 0.301 176.443 176.094 0.080 0.000 1.047 15 V CA -0.261 62.060 62.300 0.034 0.000 0.937 15 V CB 0.994 32.826 31.823 0.015 0.000 0.999 15 V HN 0.640 nan 8.190 nan 0.000 0.472 16 I N 5.487 126.136 120.570 0.132 0.000 2.505 16 I HA 0.099 4.270 4.170 0.002 0.000 0.287 16 I C 1.418 177.709 176.117 0.291 0.000 1.104 16 I CA 0.390 61.830 61.300 0.233 0.000 1.387 16 I CB 1.040 39.248 38.000 0.347 0.000 1.404 16 I HN 0.827 nan 8.210 nan 0.000 0.528 17 T N 1.665 116.383 114.554 0.274 0.000 2.971 17 T HA 0.231 4.582 4.350 0.002 0.000 0.252 17 T C 0.579 175.522 174.700 0.405 0.000 1.022 17 T CA -0.177 62.089 62.100 0.277 0.000 0.980 17 T CB 0.453 69.404 68.868 0.139 0.000 1.044 17 T HN 0.469 nan 8.240 nan 0.000 0.501 18 Q N 0.045 120.032 119.800 0.312 0.000 2.372 18 Q HA 0.636 4.977 4.340 0.002 0.000 0.273 18 Q C -2.110 173.965 176.000 0.124 0.000 1.078 18 Q CA -0.643 55.276 55.803 0.193 0.000 0.806 18 Q CB 3.102 31.903 28.738 0.106 0.000 1.332 18 Q HN 0.382 nan 8.270 nan 0.000 0.435 19 F N 1.700 121.576 119.950 -0.123 0.000 2.574 19 F HA 0.375 4.902 4.527 0.001 0.000 0.313 19 F C -0.964 174.856 175.800 0.032 0.000 1.130 19 F CA -0.501 57.421 58.000 -0.130 0.000 0.936 19 F CB 1.549 40.250 39.000 -0.500 0.000 1.219 19 F HN 0.541 nan 8.300 nan 0.000 0.445 20 H N 2.842 121.919 119.070 0.011 0.000 2.806 20 H HA 0.531 5.088 4.556 0.001 0.000 0.367 20 H C -1.682 173.721 175.328 0.124 0.000 1.136 20 H CA -0.390 55.712 56.048 0.090 0.000 1.178 20 H CB 2.304 32.084 29.762 0.030 0.000 1.718 20 H HN 0.702 nan 8.280 nan 0.000 0.540 21 T N 1.864 116.090 114.554 -0.547 0.000 2.876 21 T HA 0.719 5.070 4.350 0.002 0.000 0.289 21 T C -0.072 174.054 174.700 -0.955 0.000 1.014 21 T CA -0.276 61.494 62.100 -0.550 0.000 0.986 21 T CB 2.096 70.922 68.868 -0.069 0.000 1.021 21 T HN 0.753 nan 8.240 nan 0.000 0.458 22 G N 0.784 108.867 108.800 -1.196 0.000 2.815 22 G HA2 0.624 4.585 3.960 0.002 0.000 0.305 22 G HA3 0.624 4.585 3.960 0.002 0.000 0.305 22 G C -1.946 172.478 174.900 -0.794 0.000 1.277 22 G CA -0.795 43.765 45.100 -0.901 0.000 0.795 22 G HN 0.902 nan 8.290 nan 0.000 0.528 23 Q N -0.667 119.010 119.800 -0.205 0.000 2.359 23 Q HA 0.698 5.039 4.340 0.002 0.000 0.274 23 Q C -2.007 174.155 176.000 0.270 0.000 1.074 23 Q CA -0.762 55.067 55.803 0.044 0.000 0.810 23 Q CB 2.751 31.471 28.738 -0.029 0.000 1.342 23 Q HN 0.606 nan 8.270 nan 0.000 0.427 24 I N 2.979 123.668 120.570 0.200 0.000 2.607 24 I HA 0.251 4.422 4.170 0.002 0.000 0.290 24 I C -1.268 174.801 176.117 -0.081 0.000 1.129 24 I CA -0.294 61.019 61.300 0.021 0.000 1.042 24 I CB 1.729 39.671 38.000 -0.097 0.000 1.242 24 I HN 0.778 nan 8.210 nan 0.000 0.421 25 D N 6.771 127.107 120.400 -0.107 0.000 2.735 25 D HA -0.275 4.365 4.640 0.002 0.000 0.235 25 D C 0.515 176.768 176.300 -0.078 0.000 1.175 25 D CA 1.427 55.363 54.000 -0.106 0.000 0.683 25 D CB -0.872 39.849 40.800 -0.132 0.000 1.008 25 D HN 0.910 nan 8.370 nan 0.000 0.416 26 N N -0.787 117.877 118.700 -0.061 0.000 2.741 26 N HA -0.270 4.471 4.740 0.002 0.000 0.251 26 N C -1.011 174.456 175.510 -0.072 0.000 1.112 26 N CA 1.170 54.186 53.050 -0.057 0.000 0.750 26 N CB -0.339 38.117 38.487 -0.051 0.000 1.119 26 N HN 0.461 nan 8.380 nan 0.000 0.561 27 K N 0.785 121.137 120.400 -0.079 0.000 2.507 27 K HA 0.403 4.724 4.320 0.002 0.000 0.252 27 K C -2.567 173.964 176.600 -0.115 0.000 0.943 27 K CA -1.475 54.740 56.287 -0.120 0.000 0.808 27 K CB 2.299 34.718 32.500 -0.135 0.000 1.142 27 K HN -0.004 nan 8.250 nan 0.000 0.426 28 P HA 0.014 nan 4.420 nan 0.000 0.271 28 P C -1.376 175.779 177.300 -0.242 0.000 1.218 28 P CA 0.006 62.973 63.100 -0.222 0.000 0.780 28 P CB 0.277 31.845 31.700 -0.221 0.000 0.901 29 Y N 0.931 121.172 120.300 -0.099 0.000 2.588 29 Y HA 0.763 5.314 4.550 0.001 0.000 0.343 29 Y C -1.302 174.746 175.900 0.246 0.000 1.065 29 Y CA -1.888 56.219 58.100 0.013 0.000 1.038 29 Y CB 1.123 39.490 38.460 -0.154 0.000 1.297 29 Y HN 0.405 nan 8.280 nan 0.000 0.467 30 F N 0.421 120.610 119.950 0.399 0.000 2.593 30 F HA 0.877 5.405 4.527 0.001 0.000 0.320 30 F C -1.374 174.531 175.800 0.175 0.000 1.060 30 F CA -1.608 56.499 58.000 0.179 0.000 0.940 30 F CB 1.701 40.838 39.000 0.228 0.000 1.268 30 F HN 0.895 nan 8.300 nan 0.000 0.475 31 c N 3.616 122.240 118.600 0.041 0.000 2.888 31 c HA 0.857 5.428 4.570 0.002 0.000 0.308 31 c C -0.678 173.324 174.090 -0.147 0.000 1.213 31 c CA -0.834 55.449 56.329 -0.078 0.000 1.461 31 c CB 1.072 43.617 42.510 0.058 0.000 1.934 31 c HN 0.921 nan 8.230 nan 0.000 0.474 32 I N 1.594 122.097 120.570 -0.112 0.000 2.689 32 I HA 0.719 4.890 4.170 0.002 0.000 0.299 32 I C -0.809 175.287 176.117 -0.034 0.000 1.059 32 I CA -0.315 60.935 61.300 -0.083 0.000 1.055 32 I CB 1.891 39.903 38.000 0.019 0.000 1.243 32 I HN 0.493 nan 8.210 nan 0.000 0.425 33 E N 2.901 123.104 120.200 0.005 0.000 2.248 33 E HA 0.747 5.098 4.350 0.002 0.000 0.267 33 E C -1.278 175.348 176.600 0.044 0.000 0.877 33 E CA -0.668 55.727 56.400 -0.008 0.000 0.759 33 E CB 2.471 32.162 29.700 -0.016 0.000 1.182 33 E HN 1.018 nan 8.360 nan 0.000 0.418 34 G N 2.754 111.560 108.800 0.011 0.000 2.690 34 G HA2 0.472 4.433 3.960 0.002 0.000 0.293 34 G HA3 0.472 4.433 3.960 0.002 0.000 0.293 34 G C -1.191 173.725 174.900 0.027 0.000 1.399 34 G CA -0.653 44.475 45.100 0.046 0.000 0.890 34 G HN 0.277 nan 8.290 nan 0.000 0.485 35 K N 1.233 121.662 120.400 0.048 0.000 2.221 35 K HA 0.362 4.683 4.320 0.002 0.000 0.258 35 K C -0.017 176.626 176.600 0.072 0.000 0.944 35 K CA -0.532 55.789 56.287 0.056 0.000 0.823 35 K CB 2.620 35.145 32.500 0.041 0.000 1.113 35 K HN 0.659 nan 8.250 nan 0.000 0.431 36 Q N 0.393 120.255 119.800 0.103 0.000 2.272 36 Q HA 0.233 4.574 4.340 0.002 0.000 0.192 36 Q C -0.052 175.972 176.000 0.039 0.000 1.059 36 Q CA -0.405 55.443 55.803 0.074 0.000 1.084 36 Q CB 0.718 29.504 28.738 0.081 0.000 1.139 36 Q HN 0.583 nan 8.270 nan 0.000 0.593 37 S N -0.988 114.722 115.700 0.017 0.000 2.488 37 S HA 0.488 4.959 4.470 0.002 0.000 0.151 37 S C -0.050 174.547 174.600 -0.004 0.000 1.401 37 S CA 0.380 58.584 58.200 0.008 0.000 1.221 37 S CB -0.136 63.068 63.200 0.006 0.000 1.407 37 S HN 0.919 nan 8.310 nan 0.000 0.406 38 A N 2.680 125.495 122.820 -0.008 0.000 5.023 38 A HA 0.008 4.329 4.320 0.002 0.000 0.346 38 A C 1.924 179.514 177.584 0.011 0.000 1.724 38 A CA 2.211 54.246 52.037 -0.004 0.000 0.700 38 A CB -2.056 16.938 19.000 -0.011 0.000 1.464 38 A HN 2.506 nan 8.150 nan 0.000 0.404 39 G N -3.145 105.671 108.800 0.027 0.000 2.367 39 G HA2 0.249 4.210 3.960 0.002 0.000 0.181 39 G HA3 0.249 4.210 3.960 0.002 0.000 0.181 39 G C 0.782 175.712 174.900 0.049 0.000 1.000 39 G CA 1.106 46.225 45.100 0.031 0.000 0.693 39 G HN 2.461 nan 8.290 nan 0.000 0.480 40 S N 0.546 116.292 115.700 0.077 0.000 2.564 40 S HA 0.681 5.152 4.470 0.002 0.000 0.278 40 S C 0.321 175.007 174.600 0.142 0.000 1.333 40 S CA 0.366 58.638 58.200 0.120 0.000 1.048 40 S CB 1.915 65.219 63.200 0.172 0.000 0.900 40 S HN 0.572 nan 8.310 nan 0.000 0.505 41 S N 1.328 117.065 115.700 0.062 0.000 2.554 41 S HA 0.608 5.079 4.470 0.002 0.000 0.278 41 S C -0.414 174.051 174.600 -0.226 0.000 1.242 41 S CA -0.616 57.560 58.200 -0.040 0.000 1.051 41 S CB 0.436 63.601 63.200 -0.057 0.000 0.986 41 S HN 0.713 nan 8.310 nan 0.000 0.502 42 I N 2.243 122.597 120.570 -0.360 0.000 2.582 42 I HA 0.528 4.699 4.170 0.002 0.000 0.292 42 I C -0.814 175.075 176.117 -0.380 0.000 1.066 42 I CA 0.101 60.998 61.300 -0.673 0.000 1.053 42 I CB 1.990 39.279 38.000 -1.186 0.000 1.241 42 I HN 0.507 nan 8.210 nan 0.000 0.421 43 S N 5.470 120.950 115.700 -0.367 0.000 2.513 43 S HA 0.984 5.455 4.470 0.002 0.000 0.299 43 S C -1.001 173.478 174.600 -0.202 0.000 1.087 43 S CA -0.537 57.532 58.200 -0.219 0.000 1.012 43 S CB 1.738 64.839 63.200 -0.165 0.000 1.044 43 S HN 0.917 nan 8.310 nan 0.000 0.485 44 A N 1.314 124.075 122.820 -0.099 0.000 2.517 44 A HA 0.701 5.022 4.320 0.002 0.000 0.297 44 A C -0.987 176.598 177.584 0.001 0.000 1.050 44 A CA -0.647 51.382 52.037 -0.013 0.000 0.694 44 A CB 0.609 19.605 19.000 -0.006 0.000 1.277 44 A HN 0.861 nan 8.150 nan 0.000 0.400 45 c N 0.638 119.324 118.600 0.145 0.000 2.561 45 c HA 0.913 5.484 4.570 0.002 0.000 0.319 45 c C 0.658 174.789 174.090 0.069 0.000 1.198 45 c CA -0.702 55.616 56.329 -0.018 0.000 1.665 45 c CB 1.423 43.906 42.510 -0.046 0.000 2.258 45 c HN 0.942 nan 8.230 nan 0.000 0.493 46 S N 1.796 117.294 115.700 -0.338 0.000 2.513 46 S HA 0.808 5.279 4.470 0.002 0.000 0.299 46 S C -1.006 173.704 174.600 0.182 0.000 1.087 46 S CA -0.433 57.789 58.200 0.036 0.000 1.012 46 S CB 0.940 64.142 63.200 0.003 0.000 1.044 46 S HN 0.796 nan 8.310 nan 0.000 0.485 47 M N 4.183 123.936 119.600 0.255 0.000 2.326 47 M HA 0.445 4.925 4.480 0.002 0.000 0.306 47 M C -0.790 175.430 176.300 -0.134 0.000 1.054 47 M CA -0.641 54.630 55.300 -0.049 0.000 0.922 47 M CB 1.626 34.017 32.600 -0.348 0.000 1.632 47 M HN 0.687 nan 8.290 nan 0.000 0.436 48 K N 3.343 123.295 120.400 -0.747 0.000 2.401 48 K HA 0.105 4.425 4.320 0.002 0.000 0.278 48 K C -0.052 176.425 176.600 -0.206 0.000 1.018 48 K CA 0.713 56.611 56.287 -0.649 0.000 0.981 48 K CB 0.157 32.075 32.500 -0.970 0.000 0.933 48 K HN 0.926 nan 8.250 nan 0.000 0.477 49 N N 0.962 119.635 118.700 -0.046 0.000 2.708 49 N HA -0.261 4.480 4.740 0.002 0.000 0.251 49 N C -0.647 174.880 175.510 0.029 0.000 1.123 49 N CA 0.830 53.881 53.050 0.002 0.000 0.739 49 N CB -0.856 37.613 38.487 -0.029 0.000 1.113 49 N HN 0.709 nan 8.380 nan 0.000 0.561 50 S N -1.760 113.991 115.700 0.086 0.000 2.600 50 S HA 0.309 4.780 4.470 0.002 0.000 0.265 50 S C 1.440 176.116 174.600 0.127 0.000 1.325 50 S CA -0.067 58.229 58.200 0.161 0.000 1.002 50 S CB 1.838 65.266 63.200 0.381 0.000 0.921 50 S HN 0.194 nan 8.310 nan 0.000 0.554 51 S N 0.732 116.493 115.700 0.101 0.000 2.414 51 S HA -0.149 4.322 4.470 0.002 0.000 0.225 51 S C 1.630 176.207 174.600 -0.040 0.000 1.041 51 S CA 1.964 60.175 58.200 0.020 0.000 1.114 51 S CB -0.872 62.329 63.200 0.000 0.000 1.064 51 S HN 0.655 nan 8.310 nan 0.000 0.420 52 V N -1.565 118.288 119.914 -0.102 0.000 2.492 52 V HA 0.096 4.217 4.120 0.002 0.000 0.241 52 V C 1.369 177.220 176.094 -0.404 0.000 1.041 52 V CA 1.078 63.166 62.300 -0.354 0.000 1.057 52 V CB -0.634 30.834 31.823 -0.592 0.000 0.711 52 V HN 0.689 nan 8.190 nan 0.000 0.468 53 W N 0.572 121.903 121.300 0.053 0.000 3.102 53 W HA 0.510 5.170 4.660 0.001 0.000 0.401 53 W C 1.954 178.579 176.519 0.177 0.000 1.070 53 W CA 0.266 57.673 57.345 0.102 0.000 1.921 53 W CB -0.269 29.243 29.460 0.086 0.000 1.118 53 W HN 0.175 nan 8.180 nan 0.000 0.647 54 G N 0.751 109.731 108.800 0.300 0.000 2.443 54 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 54 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 54 G C 1.720 176.783 174.900 0.272 0.000 1.131 54 G CA 1.021 46.287 45.100 0.278 0.000 0.775 54 G HN 0.267 nan 8.290 nan 0.000 0.547 55 A N 0.611 123.560 122.820 0.215 0.000 2.024 55 A HA 0.029 4.350 4.320 0.002 0.000 0.220 55 A C 2.455 180.185 177.584 0.244 0.000 1.164 55 A CA 2.077 54.229 52.037 0.191 0.000 0.643 55 A CB -0.282 18.798 19.000 0.133 0.000 0.806 55 A HN 0.281 nan 8.150 nan 0.000 0.451 56 S N -1.667 114.221 115.700 0.312 0.000 2.556 56 S HA 0.139 4.610 4.470 0.002 0.000 0.216 56 S C 1.144 175.956 174.600 0.353 0.000 0.970 56 S CA 0.008 58.394 58.200 0.310 0.000 0.912 56 S CB -0.421 62.977 63.200 0.330 0.000 0.790 56 S HN 0.618 nan 8.310 nan 0.000 0.504 57 F N 3.676 123.791 119.950 0.275 0.000 2.065 57 F HA -0.262 4.266 4.527 0.002 0.000 0.298 57 F C 2.520 178.528 175.800 0.347 0.000 1.112 57 F CA 1.981 60.179 58.000 0.330 0.000 1.212 57 F CB -0.795 38.358 39.000 0.256 0.000 0.975 57 F HN 0.318 nan 8.300 nan 0.000 0.476 58 S N -0.987 114.778 115.700 0.108 0.000 2.368 58 S HA -0.193 4.278 4.470 0.002 0.000 0.225 58 S C 1.947 176.548 174.600 0.001 0.000 1.030 58 S CA 1.699 59.879 58.200 -0.034 0.000 0.999 58 S CB -1.315 61.958 63.200 0.122 0.000 0.844 58 S HN 0.504 nan 8.310 nan 0.000 0.459 59 T N 3.042 117.641 114.554 0.075 0.000 2.737 59 T HA 0.122 4.473 4.350 0.002 0.000 0.265 59 T C 1.793 176.532 174.700 0.065 0.000 1.038 59 T CA 1.507 63.647 62.100 0.067 0.000 1.144 59 T CB -0.546 68.381 68.868 0.098 0.000 0.866 59 T HN 0.303 nan 8.240 nan 0.000 0.434 60 L N -0.381 120.932 121.223 0.150 0.000 2.093 60 L HA -0.049 4.292 4.340 0.002 0.000 0.208 60 L C 2.391 179.331 176.870 0.116 0.000 1.085 60 L CA 1.254 56.242 54.840 0.247 0.000 0.755 60 L CB -0.577 41.737 42.059 0.427 0.000 0.904 60 L HN 0.251 nan 8.230 nan 0.000 0.435 61 Y N 1.449 121.592 120.300 -0.260 0.000 2.097 61 Y HA -0.298 4.253 4.550 0.002 0.000 0.282 61 Y C 2.525 178.167 175.900 -0.431 0.000 1.152 61 Y CA 1.848 59.452 58.100 -0.827 0.000 1.136 61 Y CB -0.280 37.680 38.460 -0.834 0.000 0.975 61 Y HN 0.194 nan 8.280 nan 0.000 0.498 62 N N 0.227 118.771 118.700 -0.259 0.000 2.069 62 N HA -0.215 4.526 4.740 0.002 0.000 0.191 62 N C 1.862 177.215 175.510 -0.261 0.000 1.031 62 N CA 1.704 54.602 53.050 -0.252 0.000 0.852 62 N CB -0.664 37.762 38.487 -0.102 0.000 1.018 62 N HN 0.419 nan 8.380 nan 0.000 0.423 63 Q N 0.582 120.261 119.800 -0.201 0.000 2.079 63 Q HA 0.136 4.477 4.340 0.002 0.000 0.200 63 Q C 1.863 177.750 176.000 -0.189 0.000 0.974 63 Q CA 1.601 57.246 55.803 -0.262 0.000 0.840 63 Q CB -0.526 28.134 28.738 -0.130 0.000 0.898 63 Q HN 0.372 nan 8.270 nan 0.000 0.430 64 A N -0.175 122.640 122.820 -0.007 0.000 1.933 64 A HA -0.136 4.185 4.320 0.002 0.000 0.218 64 A C 1.970 179.683 177.584 0.216 0.000 1.175 64 A CA 1.418 53.584 52.037 0.215 0.000 0.628 64 A CB -0.710 18.450 19.000 0.266 0.000 0.814 64 A HN 0.435 nan 8.150 nan 0.000 0.444 65 L N -1.901 119.237 121.223 -0.142 0.000 2.156 65 L HA -0.054 4.286 4.340 0.002 0.000 0.208 65 L C 2.228 179.020 176.870 -0.130 0.000 1.095 65 L CA 1.865 56.485 54.840 -0.368 0.000 0.770 65 L CB -0.772 40.797 42.059 -0.818 0.000 0.914 65 L HN 0.533 nan 8.230 nan 0.000 0.439 66 Y N -0.952 119.197 120.300 -0.252 0.000 2.114 66 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 66 Y C 2.143 178.000 175.900 -0.071 0.000 1.143 66 Y CA 2.010 59.972 58.100 -0.230 0.000 1.135 66 Y CB -0.334 37.888 38.460 -0.396 0.000 0.980 66 Y HN 0.177 nan 8.280 nan 0.000 0.499 67 F N -1.234 118.830 119.950 0.191 0.000 2.234 67 F HA -0.163 4.365 4.527 0.001 0.000 0.299 67 F C 2.273 178.115 175.800 0.070 0.000 1.087 67 F CA 0.982 59.058 58.000 0.128 0.000 1.340 67 F CB -1.597 37.525 39.000 0.203 0.000 1.031 67 F HN 0.210 nan 8.300 nan 0.000 0.500 68 Y N 1.034 121.443 120.300 0.182 0.000 2.224 68 Y HA -0.255 4.296 4.550 0.002 0.000 0.289 68 Y C 2.368 178.259 175.900 -0.015 0.000 1.146 68 Y CA 2.219 60.378 58.100 0.098 0.000 1.182 68 Y CB -0.789 37.729 38.460 0.098 0.000 0.983 68 Y HN -0.018 nan 8.280 nan 0.000 0.524 69 T N -0.975 113.501 114.554 -0.130 0.000 2.812 69 T HA -0.159 4.192 4.350 0.002 0.000 0.264 69 T C 1.880 176.420 174.700 -0.266 0.000 1.042 69 T CA 2.089 64.040 62.100 -0.249 0.000 1.140 69 T CB -0.700 68.035 68.868 -0.221 0.000 0.870 69 T HN 0.639 nan 8.240 nan 0.000 0.445 70 T N -0.861 113.546 114.554 -0.244 0.000 2.985 70 T HA 0.275 4.626 4.350 0.002 0.000 0.266 70 T C 2.005 176.638 174.700 -0.111 0.000 1.076 70 T CA 1.120 63.109 62.100 -0.185 0.000 1.135 70 T CB -0.528 68.240 68.868 -0.167 0.000 0.890 70 T HN 0.551 nan 8.240 nan 0.000 0.480 71 G N 1.948 110.692 108.800 -0.092 0.000 2.162 71 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 71 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 71 G C -0.006 174.874 174.900 -0.032 0.000 0.976 71 G CA 0.303 45.356 45.100 -0.078 0.000 0.655 71 G HN 1.108 nan 8.290 nan 0.000 0.533 72 Q N 0.274 120.069 119.800 -0.007 0.000 2.392 72 Q HA 0.482 4.823 4.340 0.002 0.000 0.262 72 Q C -2.607 173.347 176.000 -0.076 0.000 1.003 72 Q CA -1.556 54.231 55.803 -0.027 0.000 0.888 72 Q CB 0.531 29.272 28.738 0.005 0.000 1.260 72 Q HN 0.232 nan 8.270 nan 0.000 0.435 73 P HA -0.000 nan 4.420 nan 0.000 0.266 73 P C -0.821 176.385 177.300 -0.156 0.000 1.215 73 P CA -0.055 62.997 63.100 -0.081 0.000 0.763 73 P CB 0.793 32.464 31.700 -0.049 0.000 0.806 74 V N 1.337 121.144 119.914 -0.179 0.000 3.141 74 V HA 0.634 4.755 4.120 0.002 0.000 0.312 74 V C -0.298 175.725 176.094 -0.119 0.000 1.157 74 V CA -1.451 60.689 62.300 -0.267 0.000 1.041 74 V CB 2.344 33.818 31.823 -0.583 0.000 1.071 74 V HN 0.331 nan 8.190 nan 0.000 0.441 75 R N 1.117 121.557 120.500 -0.100 0.000 2.312 75 R HA 0.690 5.031 4.340 0.002 0.000 0.311 75 R C -1.462 174.804 176.300 -0.058 0.000 1.004 75 R CA -0.623 55.409 56.100 -0.114 0.000 0.902 75 R CB 1.154 31.315 30.300 -0.232 0.000 1.073 75 R HN 0.766 nan 8.270 nan 0.000 0.457 76 I N 5.164 125.719 120.570 -0.024 0.000 2.312 76 I HA 0.209 4.379 4.170 0.002 0.000 0.290 76 I C -0.899 175.236 176.117 0.031 0.000 1.008 76 I CA -0.273 61.075 61.300 0.079 0.000 1.226 76 I CB 1.041 39.108 38.000 0.112 0.000 1.371 76 I HN 0.523 nan 8.210 nan 0.000 0.468 77 Y N 7.141 127.483 120.300 0.069 0.000 2.313 77 Y HA 0.484 5.035 4.550 0.001 0.000 0.332 77 Y C -0.202 175.665 175.900 -0.056 0.000 1.071 77 Y CA -0.350 57.717 58.100 -0.056 0.000 1.169 77 Y CB 0.714 39.079 38.460 -0.158 0.000 1.192 77 Y HN 0.519 nan 8.280 nan 0.000 0.487 78 Y N -0.476 119.793 120.300 -0.051 0.000 2.609 78 Y HA 0.754 5.305 4.550 0.002 0.000 0.342 78 Y C -1.313 174.462 175.900 -0.209 0.000 1.058 78 Y CA -1.781 56.224 58.100 -0.158 0.000 1.055 78 Y CB 1.767 40.159 38.460 -0.113 0.000 1.292 78 Y HN 0.470 nan 8.280 nan 0.000 0.476 79 E N 3.971 124.090 120.200 -0.135 0.000 2.220 79 E HA 0.499 4.850 4.350 0.002 0.000 0.256 79 E C -3.046 173.556 176.600 0.002 0.000 0.881 79 E CA -2.580 53.742 56.400 -0.129 0.000 0.766 79 E CB 1.857 31.444 29.700 -0.188 0.000 1.187 79 E HN 0.460 nan 8.360 nan 0.000 0.419 80 P HA 0.214 nan 4.420 nan 0.000 0.274 80 P C 0.483 177.779 177.300 -0.007 0.000 1.237 80 P CA 0.542 63.693 63.100 0.085 0.000 0.793 80 P CB 1.040 32.830 31.700 0.149 0.000 0.977 81 G N 0.586 109.372 108.800 -0.024 0.000 2.160 81 G HA2 -0.246 3.715 3.960 0.002 0.000 0.251 81 G HA3 -0.246 3.715 3.960 0.002 0.000 0.251 81 G C 0.665 175.506 174.900 -0.099 0.000 1.008 81 G CA 0.177 45.257 45.100 -0.032 0.000 0.724 81 G HN 0.378 nan 8.290 nan 0.000 0.514 82 V N -1.223 118.537 119.914 -0.256 0.000 2.379 82 V HA 0.154 4.275 4.120 0.002 0.000 0.243 82 V C 1.553 177.408 176.094 -0.399 0.000 1.035 82 V CA 1.539 63.564 62.300 -0.459 0.000 1.035 82 V CB -0.317 31.005 31.823 -0.834 0.000 0.673 82 V HN 0.468 nan 8.190 nan 0.000 0.457 83 W N 0.695 122.007 121.300 0.020 0.000 2.287 83 W HA 0.420 5.081 4.660 0.002 0.000 0.313 83 W C 1.100 177.623 176.519 0.006 0.000 1.267 83 W CA 0.102 57.414 57.345 -0.056 0.000 1.201 83 W CB 0.388 29.807 29.460 -0.069 0.000 1.196 83 W HN 0.100 nan 8.180 nan 0.000 0.536 84 T N -1.826 112.854 114.554 0.211 0.000 2.975 84 T HA 0.009 4.359 4.350 0.002 0.000 0.261 84 T C -0.107 174.692 174.700 0.165 0.000 0.984 84 T CA -0.222 61.966 62.100 0.146 0.000 0.911 84 T CB -0.481 68.444 68.868 0.094 0.000 1.127 84 T HN 0.233 nan 8.240 nan 0.000 0.514 85 Y N 4.603 124.929 120.300 0.044 0.000 2.697 85 Y HA 0.297 4.848 4.550 0.001 0.000 0.349 85 Y C -1.822 174.147 175.900 0.115 0.000 1.120 85 Y CA -2.748 55.381 58.100 0.048 0.000 1.468 85 Y CB 0.808 39.265 38.460 -0.005 0.000 1.182 85 Y HN -0.005 nan 8.280 nan 0.000 0.525 86 P HA -0.170 nan 4.420 nan 0.000 0.215 86 P C -1.361 175.789 177.300 -0.251 0.000 1.157 86 P CA 1.952 64.919 63.100 -0.220 0.000 0.874 86 P CB -0.562 31.015 31.700 -0.205 0.000 0.790 87 P HA -0.150 nan 4.420 nan 0.000 0.218 87 P C 1.465 178.734 177.300 -0.052 0.000 1.149 87 P CA 0.972 63.926 63.100 -0.243 0.000 0.817 87 P CB -0.502 31.043 31.700 -0.259 0.000 0.785 88 F N 0.221 120.116 119.950 -0.093 0.000 2.113 88 F HA -0.188 4.339 4.527 0.001 0.000 0.297 88 F C 1.969 177.746 175.800 -0.038 0.000 1.103 88 F CA 1.337 59.339 58.000 0.003 0.000 1.248 88 F CB -0.602 38.450 39.000 0.088 0.000 0.999 88 F HN -0.316 nan 8.300 nan 0.000 0.475 89 V N 0.763 120.809 119.914 0.221 0.000 2.343 89 V HA -0.307 3.814 4.120 0.002 0.000 0.247 89 V C 2.432 178.516 176.094 -0.017 0.000 1.051 89 V CA 2.229 64.606 62.300 0.128 0.000 1.036 89 V CB -0.808 31.094 31.823 0.132 0.000 0.654 89 V HN 0.309 nan 8.190 nan 0.000 0.451 90 K N 0.374 120.746 120.400 -0.046 0.000 2.026 90 K HA -0.166 4.155 4.320 0.002 0.000 0.208 90 K C 2.124 178.663 176.600 -0.101 0.000 1.048 90 K CA 1.699 57.944 56.287 -0.069 0.000 0.929 90 K CB -0.267 32.190 32.500 -0.072 0.000 0.713 90 K HN 0.436 nan 8.250 nan 0.000 0.439 91 A N 0.237 122.972 122.820 -0.141 0.000 1.975 91 A HA 0.086 4.407 4.320 0.002 0.000 0.215 91 A C 1.612 179.052 177.584 -0.240 0.000 1.170 91 A CA 0.770 52.701 52.037 -0.177 0.000 0.656 91 A CB 0.011 18.901 19.000 -0.183 0.000 0.821 91 A HN 0.253 nan 8.150 nan 0.000 0.449 92 L N -3.394 117.640 121.223 -0.315 0.000 3.517 92 L HA 0.429 4.770 4.340 0.002 0.000 0.192 92 L C 0.646 177.398 176.870 -0.197 0.000 1.303 92 L CA 0.544 55.177 54.840 -0.344 0.000 1.685 92 L CB 0.485 42.149 42.059 -0.658 0.000 1.877 92 L HN 0.204 nan 8.230 nan 0.000 0.882 93 T N -2.098 112.379 114.554 -0.129 0.000 2.775 93 T HA 0.163 4.514 4.350 0.002 0.000 0.320 93 T C -0.053 174.818 174.700 0.285 0.000 1.597 93 T CA 0.096 62.218 62.100 0.037 0.000 1.022 93 T CB 1.219 70.083 68.868 -0.006 0.000 1.485 93 T HN 0.336 nan 8.240 nan 0.000 0.494 94 S N 1.652 117.485 115.700 0.221 0.000 2.548 94 S HA 0.184 4.654 4.470 0.002 0.000 0.215 94 S C 0.529 175.184 174.600 0.091 0.000 0.976 94 S CA -0.177 58.171 58.200 0.248 0.000 0.908 94 S CB -0.312 62.951 63.200 0.105 0.000 0.781 94 S HN 0.615 nan 8.310 nan 0.000 0.519 95 N N 3.216 121.984 118.700 0.113 0.000 2.468 95 N HA 0.455 5.196 4.740 0.002 0.000 0.265 95 N C -0.377 175.186 175.510 0.089 0.000 1.199 95 N CA 0.319 53.384 53.050 0.026 0.000 0.928 95 N CB 1.047 39.501 38.487 -0.056 0.000 1.059 95 N HN 0.504 nan 8.380 nan 0.000 0.467 96 A N 2.188 124.907 122.820 -0.168 0.000 2.331 96 A HA 0.360 4.681 4.320 0.002 0.000 0.283 96 A C -0.028 177.519 177.584 -0.062 0.000 1.142 96 A CA -0.630 51.353 52.037 -0.090 0.000 0.812 96 A CB 0.305 19.022 19.000 -0.471 0.000 1.074 96 A HN 0.624 nan 8.150 nan 0.000 0.497 97 L N 3.947 125.202 121.223 0.054 0.000 2.361 97 L HA 0.387 4.728 4.340 0.002 0.000 0.278 97 L C 0.868 177.674 176.870 -0.106 0.000 1.113 97 L CA 0.619 55.465 54.840 0.011 0.000 0.849 97 L CB 1.278 43.375 42.059 0.064 0.000 1.155 97 L HN 0.748 nan 8.230 nan 0.000 0.452 98 V N 2.150 121.918 119.914 -0.242 0.000 3.477 98 V HA 0.820 4.940 4.120 0.002 0.000 0.297 98 V C 0.457 176.437 176.094 -0.189 0.000 1.433 98 V CA 0.530 62.528 62.300 -0.503 0.000 1.052 98 V CB -0.162 30.812 31.823 -1.414 0.000 0.895 98 V HN 0.931 nan 8.190 nan 0.000 0.438 99 G N -0.053 108.758 108.800 0.018 0.000 2.355 99 G HA2 0.557 4.518 3.960 0.002 0.000 0.296 99 G HA3 0.557 4.518 3.960 0.002 0.000 0.296 99 G C -2.067 173.063 174.900 0.382 0.000 1.507 99 G CA -0.678 44.472 45.100 0.084 0.000 0.823 99 G HN 0.291 nan 8.290 nan 0.000 0.569 100 L N 0.064 121.520 121.223 0.389 0.000 2.434 100 L HA 0.801 5.142 4.340 0.002 0.000 0.260 100 L C -0.247 176.899 176.870 0.460 0.000 0.983 100 L CA -0.826 54.289 54.840 0.459 0.000 0.820 100 L CB 2.634 44.990 42.059 0.494 0.000 1.361 100 L HN 0.604 nan 8.230 nan 0.000 0.410 101 S N -0.400 115.518 115.700 0.362 0.000 2.546 101 S HA 0.556 5.027 4.470 0.002 0.000 0.274 101 S C -0.532 174.126 174.600 0.097 0.000 1.121 101 S CA -0.703 57.681 58.200 0.308 0.000 0.887 101 S CB 2.200 65.593 63.200 0.321 0.000 1.094 101 S HN 0.704 nan 8.310 nan 0.000 0.474 102 T N -0.492 114.162 114.554 0.165 0.000 2.898 102 T HA 0.532 4.883 4.350 0.002 0.000 0.301 102 T C 0.027 174.760 174.700 0.054 0.000 1.049 102 T CA -0.396 61.719 62.100 0.024 0.000 1.095 102 T CB -0.132 68.815 68.868 0.132 0.000 0.976 102 T HN 0.567 nan 8.240 nan 0.000 0.539 103 c N 1.917 120.510 118.600 -0.013 0.000 2.561 103 c HA 0.663 5.234 4.570 0.002 0.000 0.319 103 c C 1.884 175.981 174.090 0.011 0.000 1.198 103 c CA -0.515 55.819 56.329 0.008 0.000 1.665 103 c CB 1.501 43.994 42.510 -0.028 0.000 2.258 103 c HN 1.165 nan 8.230 nan 0.000 0.493 104 T N 0.219 114.787 114.554 0.023 0.000 2.983 104 T HA 0.078 4.429 4.350 0.002 0.000 0.250 104 T C 0.942 175.645 174.700 0.005 0.000 1.037 104 T CA 1.775 63.884 62.100 0.015 0.000 1.142 104 T CB -0.056 68.826 68.868 0.023 0.000 0.876 104 T HN 0.929 nan 8.240 nan 0.000 0.455 105 T N -1.110 113.445 114.554 0.002 0.000 2.678 105 T HA 0.456 4.807 4.350 0.002 0.000 0.260 105 T C 1.416 176.107 174.700 -0.015 0.000 0.932 105 T CA 0.280 62.376 62.100 -0.006 0.000 1.043 105 T CB 0.903 69.768 68.868 -0.005 0.000 1.413 105 T HN 0.070 nan 8.240 nan 0.000 0.568 106 S N -1.395 114.293 115.700 -0.019 0.000 2.522 106 S HA 0.076 4.547 4.470 0.002 0.000 0.227 106 S C 1.558 176.137 174.600 -0.037 0.000 0.986 106 S CA 1.120 59.305 58.200 -0.026 0.000 0.929 106 S CB -0.605 62.580 63.200 -0.025 0.000 0.769 106 S HN 0.820 nan 8.310 nan 0.000 0.529 107 T N 0.402 114.935 114.554 -0.034 0.000 2.992 107 T HA 0.217 4.567 4.350 0.002 0.000 0.255 107 T C -0.471 174.209 174.700 -0.032 0.000 0.938 107 T CA -0.201 61.871 62.100 -0.045 0.000 0.895 107 T CB 0.166 69.005 68.868 -0.049 0.000 1.221 107 T HN 0.232 nan 8.240 nan 0.000 0.512 108 E N 1.699 121.892 120.200 -0.012 0.000 2.089 108 E HA 0.419 4.770 4.350 0.002 0.000 0.284 108 E C -0.820 175.797 176.600 0.029 0.000 1.023 108 E CA -0.115 56.291 56.400 0.010 0.000 0.819 108 E CB 0.818 30.529 29.700 0.020 0.000 1.076 108 E HN 0.371 nan 8.360 nan 0.000 0.396 109 c N 2.569 121.196 118.600 0.046 0.000 2.889 109 c HA 0.421 4.992 4.570 0.002 0.000 0.307 109 c C -0.065 174.131 174.090 0.177 0.000 1.251 109 c CA -1.072 55.310 56.329 0.087 0.000 1.593 109 c CB 0.896 43.423 42.510 0.028 0.000 2.104 109 c HN 0.731 nan 8.230 nan 0.000 0.476 110 F N 2.242 122.231 119.950 0.065 0.000 2.484 110 F HA 0.549 5.077 4.527 0.001 0.000 0.360 110 F C 0.817 176.703 175.800 0.143 0.000 1.101 110 F CA 1.918 59.974 58.000 0.094 0.000 1.251 110 F CB -0.075 38.982 39.000 0.095 0.000 1.132 110 F HN 1.167 nan 8.300 nan 0.000 0.570 111 G N 5.439 113.913 108.800 -0.544 0.000 2.526 111 G HA2 -0.049 3.912 3.960 0.002 0.000 0.250 111 G HA3 -0.049 3.912 3.960 0.002 0.000 0.250 111 G C -2.916 171.929 174.900 -0.092 0.000 1.289 111 G CA -0.692 44.147 45.100 -0.435 0.000 0.947 111 G HN 0.712 nan 8.290 nan 0.000 0.517 112 P HA 0.428 nan 4.420 nan 0.000 0.274 112 P C -0.864 176.476 177.300 0.066 0.000 1.246 112 P CA -0.246 62.844 63.100 -0.017 0.000 0.795 112 P CB 0.567 32.124 31.700 -0.237 0.000 1.006 113 D N 0.666 121.069 120.400 0.006 0.000 2.313 113 D HA 0.226 4.867 4.640 0.002 0.000 0.247 113 D C 0.286 176.565 176.300 -0.035 0.000 1.094 113 D CA 0.140 54.138 54.000 -0.003 0.000 0.925 113 D CB 0.742 41.526 40.800 -0.026 0.000 1.188 113 D HN 0.275 nan 8.370 nan 0.000 0.430 114 R N 1.521 122.003 120.500 -0.030 0.000 2.415 114 R HA 0.269 4.610 4.340 0.002 0.000 0.292 114 R C -1.044 175.184 176.300 -0.119 0.000 1.295 114 R CA -0.676 55.372 56.100 -0.086 0.000 1.137 114 R CB 0.169 30.458 30.300 -0.018 0.000 1.135 114 R HN 0.471 nan 8.270 nan 0.000 0.560 115 K N 1.595 121.939 120.400 -0.093 0.000 2.527 115 K HA 0.390 4.711 4.320 0.002 0.000 0.260 115 K C -1.188 175.381 176.600 -0.052 0.000 0.937 115 K CA -1.117 55.123 56.287 -0.078 0.000 0.826 115 K CB 1.931 34.391 32.500 -0.067 0.000 1.359 115 K HN 0.016 nan 8.250 nan 0.000 0.434 116 K N 1.689 122.064 120.400 -0.042 0.000 2.355 116 K HA 0.094 4.415 4.320 0.002 0.000 0.270 116 K C -0.176 176.415 176.600 -0.015 0.000 1.003 116 K CA -0.261 56.012 56.287 -0.023 0.000 0.957 116 K CB 0.314 32.805 32.500 -0.016 0.000 0.939 116 K HN 0.485 nan 8.250 nan 0.000 0.482 117 N N 0.000 118.697 118.700 -0.006 0.000 1.763 117 N HA 0.000 4.741 4.740 0.002 0.000 0.220 117 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 117 N CB 0.000 38.490 38.487 0.006 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667