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 2vxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAXXXV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.710 177.584 0.209 0.000 1.274 1 A CA 0.000 52.116 52.037 0.131 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 W N 1.073 122.386 121.300 0.021 0.000 2.957 2 W HA 0.710 5.370 4.660 0.000 0.000 0.336 2 W C -0.842 175.689 176.519 0.021 0.000 1.087 2 W CA -0.232 57.125 57.345 0.021 0.000 1.235 2 W CB 1.574 31.049 29.460 0.024 0.000 1.399 2 W HN 0.846 nan 8.180 nan 0.000 0.480 3 K N 4.378 124.352 120.400 -0.709 0.000 2.371 3 K HA 0.846 5.166 4.320 0.000 0.000 0.251 3 K C -0.293 175.417 176.600 -1.483 0.000 0.934 3 K CA -0.558 55.224 56.287 -0.842 0.000 0.798 3 K CB 1.851 34.115 32.500 -0.394 0.000 1.204 3 K HN 0.788 nan 8.250 nan 0.000 0.427 4 G N 1.466 109.483 108.800 -1.306 0.000 2.427 4 G HA2 0.172 4.132 3.960 0.000 0.000 0.306 4 G HA3 0.172 4.132 3.960 0.000 0.000 0.306 4 G C -1.865 172.897 174.900 -0.230 0.000 1.280 4 G CA -0.596 43.976 45.100 -0.880 0.000 0.837 4 G HN 0.552 nan 8.290 nan 0.000 0.482 5 E N -0.899 119.330 120.200 0.048 0.000 2.238 5 E HA 0.610 4.960 4.350 0.000 0.000 0.267 5 E C -1.371 175.359 176.600 0.217 0.000 0.887 5 E CA -0.721 55.751 56.400 0.119 0.000 0.769 5 E CB 2.462 32.191 29.700 0.049 0.000 1.187 5 E HN 0.279 nan 8.360 nan 0.000 0.416 6 V N 4.980 125.009 119.914 0.192 0.000 2.326 6 V HA 0.236 4.356 4.120 0.000 0.000 0.281 6 V C -0.453 175.658 176.094 0.028 0.000 1.015 6 V CA -0.794 61.607 62.300 0.169 0.000 0.823 6 V CB 0.796 32.777 31.823 0.263 0.000 1.009 6 V HN 0.627 nan 8.190 nan 0.000 0.436 7 L N 3.573 124.800 121.223 0.007 0.000 2.416 7 L HA 0.360 4.700 4.340 0.000 0.000 0.272 7 L C 1.637 178.423 176.870 -0.139 0.000 1.161 7 L CA 0.833 55.623 54.840 -0.083 0.000 0.845 7 L CB 0.851 42.889 42.059 -0.035 0.000 1.119 7 L HN 0.699 nan 8.230 nan 0.000 0.464 8 A N 3.235 125.826 122.820 -0.380 0.000 2.019 8 A HA -0.173 4.147 4.320 0.000 0.000 0.219 8 A C 1.559 179.043 177.584 -0.167 0.000 1.164 8 A CA 1.649 53.254 52.037 -0.720 0.000 0.644 8 A CB -0.689 17.654 19.000 -1.095 0.000 0.805 8 A HN 0.904 nan 8.150 nan 0.000 0.449 9 N N -0.353 118.323 118.700 -0.039 0.000 2.322 9 N HA -0.023 4.717 4.740 0.000 0.000 0.194 9 N C -0.168 175.440 175.510 0.165 0.000 1.126 9 N CA 0.070 53.193 53.050 0.122 0.000 0.845 9 N CB -0.608 37.904 38.487 0.043 0.000 0.976 9 N HN 0.253 nan 8.380 nan 0.000 0.475 10 N N 1.494 120.271 118.700 0.129 0.000 2.521 10 N HA 0.031 4.771 4.740 0.000 0.000 0.236 10 N C 0.516 175.982 175.510 -0.074 0.000 1.067 10 N CA -0.075 52.996 53.050 0.035 0.000 0.939 10 N CB 0.718 39.225 38.487 0.035 0.000 1.201 10 N HN 0.286 nan 8.380 nan 0.000 0.511 11 E N 2.786 122.816 120.200 -0.284 0.000 2.107 11 E HA -0.089 4.261 4.350 0.000 0.000 0.191 11 E C 1.359 177.723 176.600 -0.393 0.000 0.982 11 E CA 0.870 56.819 56.400 -0.752 0.000 0.809 11 E CB 0.132 29.409 29.700 -0.704 0.000 0.756 11 E HN 0.690 nan 8.360 nan 0.000 0.459 12 A N 0.666 123.366 122.820 -0.201 0.000 2.019 12 A HA 0.151 4.471 4.320 0.000 0.000 0.219 12 A C 1.182 178.715 177.584 -0.084 0.000 1.164 12 A CA 1.325 53.290 52.037 -0.120 0.000 0.644 12 A CB -0.678 18.277 19.000 -0.074 0.000 0.805 12 A HN 0.450 nan 8.150 nan 0.000 0.449 13 G N -1.896 106.868 108.800 -0.061 0.000 2.663 13 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 13 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 13 G C -0.654 174.244 174.900 -0.004 0.000 1.246 13 G CA -0.105 44.987 45.100 -0.014 0.000 0.795 13 G HN 0.710 nan 8.290 nan 0.000 0.627 14 Q N 0.043 119.852 119.800 0.015 0.000 2.406 14 Q HA 0.551 4.891 4.340 0.000 0.000 0.242 14 Q C 0.327 176.275 176.000 -0.086 0.000 1.036 14 Q CA -0.472 55.342 55.803 0.018 0.000 0.904 14 Q CB 1.051 29.852 28.738 0.106 0.000 1.244 14 Q HN 0.920 nan 8.270 nan 0.000 0.478 15 V N 4.519 124.384 119.914 -0.081 0.000 2.521 15 V HA 0.230 4.350 4.120 0.000 0.000 0.286 15 V C 0.866 176.807 176.094 -0.255 0.000 1.034 15 V CA 0.195 62.410 62.300 -0.142 0.000 1.045 15 V CB 0.356 32.132 31.823 -0.078 0.000 0.974 15 V HN 0.940 nan 8.190 nan 0.000 0.480 16 T N 1.264 115.526 114.554 -0.488 0.000 2.884 16 T HA 0.271 4.621 4.350 0.000 0.000 0.277 16 T C 1.215 175.646 174.700 -0.449 0.000 0.976 16 T CA 0.041 61.588 62.100 -0.922 0.000 0.956 16 T CB 1.464 69.388 68.868 -1.574 0.000 1.113 16 T HN 0.725 nan 8.240 nan 0.000 0.554 17 S N -0.319 115.162 115.700 -0.364 0.000 2.562 17 S HA 0.142 4.612 4.470 0.000 0.000 0.221 17 S C 0.869 175.446 174.600 -0.038 0.000 0.975 17 S CA -0.438 57.735 58.200 -0.044 0.000 0.918 17 S CB -0.490 62.811 63.200 0.168 0.000 0.772 17 S HN 0.630 nan 8.310 nan 0.000 0.531 18 I N 3.971 124.479 120.570 -0.104 0.000 2.494 18 I HA 0.196 4.366 4.170 0.000 0.000 0.289 18 I C -0.119 175.991 176.117 -0.012 0.000 1.106 18 I CA -0.723 60.563 61.300 -0.024 0.000 1.369 18 I CB -0.376 37.624 38.000 -0.001 0.000 1.410 18 I HN 0.224 nan 8.210 nan 0.000 0.523 19 I N 7.716 128.294 120.570 0.014 0.000 2.291 19 I HA 0.075 4.245 4.170 0.000 0.000 0.292 19 I C 0.020 176.165 176.117 0.047 0.000 1.064 19 I CA -0.807 60.508 61.300 0.025 0.000 1.269 19 I CB -0.156 37.845 38.000 0.001 0.000 1.418 19 I HN 0.396 nan 8.210 nan 0.000 0.485 20 Y N 7.849 128.152 120.300 0.005 0.000 2.537 20 Y HA 0.151 4.701 4.550 0.000 0.000 0.339 20 Y C 0.295 176.207 175.900 0.020 0.000 1.066 20 Y CA 0.304 58.422 58.100 0.030 0.000 1.357 20 Y CB 0.165 38.665 38.460 0.066 0.000 1.175 20 Y HN 0.507 nan 8.280 nan 0.000 0.525 21 N N 7.714 126.050 118.700 -0.607 0.000 2.430 21 N HA 0.336 5.076 4.740 0.000 0.000 0.298 21 N C -2.884 172.289 175.510 -0.561 0.000 1.130 21 N CA -1.979 50.824 53.050 -0.411 0.000 0.894 21 N CB 1.243 39.586 38.487 -0.241 0.000 1.209 21 N HN 0.362 nan 8.380 nan 0.000 0.503 22 P HA 0.024 nan 4.420 nan 0.000 0.261 22 P C 0.924 178.119 177.300 -0.174 0.000 1.173 22 P CA 0.913 63.927 63.100 -0.143 0.000 0.760 22 P CB 0.236 31.898 31.700 -0.064 0.000 0.783 23 G N 2.129 110.857 108.800 -0.121 0.000 2.253 23 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 23 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 23 G C 0.089 174.920 174.900 -0.114 0.000 0.998 23 G CA -0.157 44.884 45.100 -0.097 0.000 0.621 23 G HN 0.509 nan 8.290 nan 0.000 0.524 24 D N 0.513 120.756 120.400 -0.261 0.000 2.472 24 D HA 0.422 5.062 4.640 0.000 0.000 0.237 24 D C 0.531 176.869 176.300 0.063 0.000 1.141 24 D CA 0.390 54.269 54.000 -0.201 0.000 0.875 24 D CB 1.553 42.052 40.800 -0.502 0.000 1.192 24 D HN 0.257 nan 8.370 nan 0.000 0.450 25 V N 3.745 123.703 119.914 0.074 0.000 2.459 25 V HA 0.469 4.589 4.120 0.000 0.000 0.295 25 V C 0.364 176.549 176.094 0.152 0.000 1.029 25 V CA -0.785 61.586 62.300 0.119 0.000 0.874 25 V CB 1.283 33.119 31.823 0.021 0.000 0.985 25 V HN 0.380 nan 8.190 nan 0.000 0.438 26 I N 1.245 121.959 120.570 0.240 0.000 2.689 26 I HA 0.843 5.013 4.170 0.000 0.000 0.299 26 I C -0.503 175.687 176.117 0.121 0.000 1.059 26 I CA -0.320 61.100 61.300 0.200 0.000 1.055 26 I CB 2.755 40.924 38.000 0.282 0.000 1.243 26 I HN 0.447 nan 8.210 nan 0.000 0.425 27 T N 6.368 120.954 114.554 0.053 0.000 2.824 27 T HA 0.636 4.986 4.350 0.000 0.000 0.282 27 T C -0.368 174.360 174.700 0.046 0.000 0.993 27 T CA -0.339 61.775 62.100 0.023 0.000 0.967 27 T CB 1.388 70.229 68.868 -0.046 0.000 0.960 27 T HN 0.415 nan 8.240 nan 0.000 0.441 28 I N 2.903 123.490 120.570 0.029 0.000 2.465 28 I HA 0.557 4.727 4.170 0.000 0.000 0.291 28 I C -0.784 175.349 176.117 0.028 0.000 1.014 28 I CA -1.144 60.169 61.300 0.022 0.000 1.093 28 I CB 2.093 40.065 38.000 -0.047 0.000 1.267 28 I HN 0.243 nan 8.210 nan 0.000 0.431 29 V N 5.029 124.967 119.914 0.040 0.000 2.444 29 V HA 0.694 4.814 4.120 0.000 0.000 0.294 29 V C -0.017 176.079 176.094 0.004 0.000 1.022 29 V CA -0.492 61.819 62.300 0.018 0.000 0.850 29 V CB 1.656 33.497 31.823 0.030 0.000 0.992 29 V HN 0.838 nan 8.190 nan 0.000 0.426 30 A N 3.945 126.735 122.820 -0.050 0.000 2.331 30 A HA 0.999 5.319 4.320 0.000 0.000 0.320 30 A C -0.173 177.321 177.584 -0.150 0.000 1.138 30 A CA -0.175 51.814 52.037 -0.081 0.000 0.790 30 A CB 1.566 20.473 19.000 -0.154 0.000 1.206 30 A HN 1.363 nan 8.150 nan 0.000 0.470 31 A N 1.157 123.922 122.820 -0.092 0.000 2.479 31 A HA 1.039 5.359 4.320 0.000 0.000 0.296 31 A C 0.250 177.823 177.584 -0.018 0.000 1.121 31 A CA -0.078 51.880 52.037 -0.131 0.000 0.743 31 A CB 1.416 20.368 19.000 -0.080 0.000 1.323 31 A HN 2.816 nan 8.150 nan 0.000 0.415 32 G N -1.479 107.219 108.800 -0.170 0.000 2.331 32 G HA2 0.261 4.221 3.960 0.000 0.000 0.402 32 G HA3 0.261 4.221 3.960 0.000 0.000 0.402 32 G C -1.654 173.131 174.900 -0.191 0.000 1.275 32 G CA -0.484 44.581 45.100 -0.058 0.000 1.003 32 G HN 1.253 nan 8.290 nan 0.000 0.500 33 W N -0.070 121.412 121.300 0.303 0.000 2.900 33 W HA 0.763 5.423 4.660 0.000 0.000 0.336 33 W C 0.171 176.726 176.519 0.061 0.000 1.064 33 W CA -0.052 57.428 57.345 0.225 0.000 1.237 33 W CB 2.530 32.041 29.460 0.086 0.000 1.391 33 W HN 1.304 nan 8.180 nan 0.000 0.468 34 A N 1.768 124.793 122.820 0.343 0.000 2.594 34 A HA 0.862 5.182 4.320 0.000 0.000 0.291 34 A C -1.364 176.407 177.584 0.311 0.000 1.105 34 A CA -0.721 51.348 52.037 0.054 0.000 0.694 34 A CB 2.093 20.811 19.000 -0.470 0.000 1.291 34 A HN 0.373 nan 8.150 nan 0.000 0.410 35 S N -0.953 114.835 115.700 0.146 0.000 2.536 35 S HA 0.546 5.016 4.470 0.000 0.000 0.287 35 S C -0.230 174.472 174.600 0.170 0.000 1.101 35 S CA -0.317 58.045 58.200 0.270 0.000 0.950 35 S CB 0.841 64.102 63.200 0.102 0.000 1.056 35 S HN 1.338 nan 8.310 nan 0.000 0.481 36 Y N 2.444 122.903 120.300 0.264 0.000 2.471 36 Y HA 0.587 5.137 4.550 0.000 0.000 0.286 36 Y C 1.223 177.142 175.900 0.031 0.000 1.188 36 Y CA 0.363 58.545 58.100 0.138 0.000 1.286 36 Y CB -0.158 38.318 38.460 0.027 0.000 1.072 36 Y HN 0.786 nan 8.280 nan 0.000 0.517 37 G N -0.667 107.985 108.800 -0.248 0.000 4.455 37 G HA2 -0.059 3.901 3.960 0.000 0.000 0.182 37 G HA3 -0.059 3.901 3.960 0.000 0.000 0.182 37 G C -2.236 172.555 174.900 -0.183 0.000 1.631 37 G CA -0.439 44.554 45.100 -0.178 0.000 0.878 37 G HN 0.240 nan 8.290 nan 0.000 0.295 38 P HA 0.219 nan 4.420 nan 0.000 0.269 38 P C 1.222 178.469 177.300 -0.088 0.000 1.217 38 P CA 1.218 64.247 63.100 -0.119 0.000 0.783 38 P CB 0.634 32.318 31.700 -0.027 0.000 0.898 39 T N -2.396 112.107 114.554 -0.085 0.000 2.995 39 T HA -0.108 4.242 4.350 0.000 0.000 0.269 39 T C 0.859 175.454 174.700 -0.174 0.000 1.091 39 T CA 0.483 62.520 62.100 -0.106 0.000 1.128 39 T CB -0.372 68.442 68.868 -0.090 0.000 0.891 39 T HN 0.500 nan 8.240 nan 0.000 0.492 40 Q N 1.258 120.913 119.800 -0.242 0.000 2.417 40 Q HA 0.292 4.632 4.340 0.000 0.000 0.241 40 Q C -0.787 174.803 176.000 -0.683 0.000 1.008 40 Q CA -0.071 55.437 55.803 -0.492 0.000 0.901 40 Q CB 0.543 28.940 28.738 -0.569 0.000 1.259 40 Q HN 0.326 nan 8.270 nan 0.000 0.489 41 K N 1.700 121.616 120.400 -0.806 0.000 2.435 41 K HA 0.480 4.800 4.320 0.000 0.000 0.251 41 K C -1.361 174.973 176.600 -0.444 0.000 0.954 41 K CA -0.769 55.273 56.287 -0.408 0.000 0.820 41 K CB 1.589 34.057 32.500 -0.053 0.000 1.292 41 K HN 0.560 nan 8.250 nan 0.000 0.436 42 W N 0.097 121.674 121.300 0.461 0.000 2.882 42 W HA 0.405 5.065 4.660 0.000 0.000 0.345 42 W C 0.323 177.199 176.519 0.595 0.000 1.125 42 W CA -1.036 56.632 57.345 0.537 0.000 1.167 42 W CB 1.733 31.420 29.460 0.378 0.000 1.431 42 W HN 0.759 nan 8.180 nan 0.000 0.543 43 G N 1.206 110.307 108.800 0.501 0.000 2.588 43 G HA2 0.238 4.198 3.960 0.000 0.000 0.278 43 G HA3 0.238 4.198 3.960 0.000 0.000 0.278 43 G C -1.685 173.236 174.900 0.035 0.000 1.307 43 G CA -0.759 44.341 45.100 0.000 0.000 1.016 43 G HN 0.132 nan 8.290 nan 0.000 0.503 44 P HA -0.036 nan 4.420 nan 0.000 0.234 44 P C 1.069 178.204 177.300 -0.276 0.000 1.167 44 P CA 0.949 63.505 63.100 -0.908 0.000 0.763 44 P CB 0.235 31.282 31.700 -1.087 0.000 0.835 45 Q N -0.694 119.055 119.800 -0.085 0.000 2.451 45 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 45 Q C 1.220 177.325 176.000 0.175 0.000 0.947 45 Q CA 0.404 56.237 55.803 0.051 0.000 0.937 45 Q CB -0.169 28.629 28.738 0.100 0.000 1.025 45 Q HN 0.207 nan 8.270 nan 0.000 0.511 46 G N 1.983 110.896 108.800 0.188 0.000 2.598 46 G HA2 -0.290 3.671 3.960 0.000 0.000 0.244 46 G HA3 -0.290 3.671 3.960 0.000 0.000 0.244 46 G C -0.839 174.072 174.900 0.018 0.000 1.302 46 G CA -0.122 45.071 45.100 0.156 0.000 0.903 46 G HN 0.348 nan 8.290 nan 0.000 0.575 47 D N 0.604 120.779 120.400 -0.376 0.000 2.412 47 D HA 0.415 5.055 4.640 0.000 0.000 0.224 47 D C 1.842 177.753 176.300 -0.649 0.000 1.093 47 D CA -0.298 53.288 54.000 -0.690 0.000 0.850 47 D CB 0.514 40.596 40.800 -1.198 0.000 1.046 47 D HN 0.631 nan 8.370 nan 0.000 0.507 48 R N 2.530 122.563 120.500 -0.778 0.000 2.280 48 R HA 0.030 4.370 4.340 0.000 0.000 0.207 48 R C 0.494 176.369 176.300 -0.709 0.000 1.043 48 R CA 0.803 56.027 56.100 -1.459 0.000 1.006 48 R CB 0.044 29.791 30.300 -0.921 0.000 0.885 48 R HN 0.373 nan 8.270 nan 0.000 0.467 49 E N 0.026 120.022 120.200 -0.341 0.000 2.452 49 E HA 0.005 4.355 4.350 0.000 0.000 0.197 49 E C -0.429 176.139 176.600 -0.053 0.000 1.022 49 E CA -0.119 56.204 56.400 -0.128 0.000 0.890 49 E CB 0.193 29.887 29.700 -0.010 0.000 0.918 49 E HN 0.283 nan 8.360 nan 0.000 0.496 50 H N 2.210 121.142 119.070 -0.231 0.000 2.646 50 H HA 0.135 4.691 4.556 0.000 0.000 0.325 50 H C -2.046 173.201 175.328 -0.135 0.000 1.075 50 H CA -2.243 53.688 56.048 -0.194 0.000 1.421 50 H CB 0.640 30.179 29.762 -0.372 0.000 1.461 50 H HN -0.065 nan 8.280 nan 0.000 0.525 51 P HA 0.081 nan 4.420 nan 0.000 0.276 51 P C -0.558 176.580 177.300 -0.270 0.000 1.244 51 P CA -0.543 62.397 63.100 -0.267 0.000 0.801 51 P CB 0.951 32.510 31.700 -0.235 0.000 1.006 52 D N 1.182 121.516 120.400 -0.109 0.000 2.336 52 D HA 0.027 4.667 4.640 0.000 0.000 0.249 52 D C 0.190 176.463 176.300 -0.045 0.000 1.213 52 D CA 0.165 54.139 54.000 -0.044 0.000 0.870 52 D CB 0.447 41.274 40.800 0.046 0.000 1.076 52 D HN 0.220 nan 8.370 nan 0.000 0.483 53 Q N 2.290 122.059 119.800 -0.051 0.000 2.211 53 Q HA 0.342 4.682 4.340 0.000 0.000 0.231 53 Q C 0.599 176.617 176.000 0.030 0.000 0.865 53 Q CA -0.296 55.493 55.803 -0.023 0.000 0.997 53 Q CB 0.882 29.597 28.738 -0.039 0.000 1.101 53 Q HN 0.685 nan 8.270 nan 0.000 0.468 54 G N 1.112 109.964 108.800 0.088 0.000 2.327 54 G HA2 -0.168 3.793 3.960 0.000 0.000 0.159 54 G HA3 -0.168 3.793 3.960 0.000 0.000 0.159 54 G C -0.278 174.656 174.900 0.056 0.000 1.056 54 G CA -0.661 44.525 45.100 0.142 0.000 0.751 54 G HN 0.217 nan 8.290 nan 0.000 0.488 55 L N 0.364 121.575 121.223 -0.018 0.000 2.467 55 L HA 0.360 4.700 4.340 0.000 0.000 0.270 55 L C 2.465 179.145 176.870 -0.317 0.000 1.205 55 L CA -0.138 54.609 54.840 -0.155 0.000 0.828 55 L CB 0.486 42.448 42.059 -0.162 0.000 1.101 55 L HN 0.402 nan 8.230 nan 0.000 0.479 56 I N -0.892 119.576 120.570 -0.170 0.000 2.567 56 I HA -0.093 4.077 4.170 0.000 0.000 0.257 56 I C 0.820 176.793 176.117 -0.240 0.000 1.184 56 I CA 0.789 62.000 61.300 -0.149 0.000 1.451 56 I CB -0.090 37.900 38.000 -0.015 0.000 1.089 56 I HN 0.452 nan 8.210 nan 0.000 0.441 57 C N 2.006 121.136 119.300 -0.284 0.000 2.383 57 C HA 0.436 4.896 4.460 0.000 0.000 0.330 57 C C 1.401 176.216 174.990 -0.292 0.000 1.168 57 C CA -0.630 58.230 59.018 -0.263 0.000 1.374 57 C CB 0.237 27.884 27.740 -0.154 0.000 2.014 57 C HN 0.392 nan 8.230 nan 0.000 0.439 58 H N 1.543 120.574 119.070 -0.065 0.000 2.546 58 H HA -0.026 4.531 4.556 0.000 0.000 0.277 58 H C 0.961 176.224 175.328 -0.108 0.000 1.004 58 H CA 1.254 57.256 56.048 -0.075 0.000 1.231 58 H CB 0.161 29.890 29.762 -0.055 0.000 1.382 58 H HN 0.714 nan 8.280 nan 0.000 0.580 59 D N 0.085 120.460 120.400 -0.042 0.000 2.358 59 D HA 0.323 4.963 4.640 0.000 0.000 0.224 59 D C -0.170 176.011 176.300 -0.197 0.000 1.123 59 D CA -0.057 53.883 54.000 -0.101 0.000 0.833 59 D CB 0.260 41.019 40.800 -0.069 0.000 0.946 59 D HN 0.324 nan 8.370 nan 0.000 0.505 60 A N -0.623 122.063 122.820 -0.224 0.000 2.566 60 A HA 0.580 4.900 4.320 0.000 0.000 0.292 60 A C -0.976 176.437 177.584 -0.286 0.000 1.112 60 A CA -0.713 51.138 52.037 -0.311 0.000 0.707 60 A CB 0.637 19.514 19.000 -0.205 0.000 1.302 60 A HN -0.008 nan 8.150 nan 0.000 0.409 61 F N 0.057 119.938 119.950 -0.116 0.000 2.444 61 F HA 0.348 4.875 4.527 0.000 0.000 0.331 61 F C 1.383 177.039 175.800 -0.239 0.000 1.167 61 F CA -0.615 57.291 58.000 -0.156 0.000 1.262 61 F CB 0.438 39.354 39.000 -0.141 0.000 1.196 61 F HN 0.599 nan 8.300 nan 0.000 0.583 62 C N 2.684 121.929 119.300 -0.092 0.000 2.633 62 C HA 0.404 4.864 4.460 0.000 0.000 0.415 62 C C 1.311 176.029 174.990 -0.453 0.000 1.393 62 C CA 0.915 59.710 59.018 -0.372 0.000 1.700 62 C CB -1.326 26.085 27.740 -0.548 0.000 2.541 62 C HN 1.164 nan 8.230 nan 0.000 0.603 63 G N 4.068 112.544 108.800 -0.540 0.000 2.175 63 G HA2 0.021 3.981 3.960 0.000 0.000 0.244 63 G HA3 0.021 3.981 3.960 0.000 0.000 0.244 63 G C 0.227 175.006 174.900 -0.201 0.000 0.982 63 G CA 0.241 45.044 45.100 -0.495 0.000 0.641 63 G HN 1.664 nan 8.290 nan 0.000 0.527 64 A N -0.335 122.376 122.820 -0.182 0.000 2.304 64 A HA 0.770 5.090 4.320 0.000 0.000 0.271 64 A C 0.320 177.908 177.584 0.007 0.000 1.091 64 A CA -0.018 51.996 52.037 -0.038 0.000 0.812 64 A CB 0.814 19.778 19.000 -0.060 0.000 1.056 64 A HN 1.421 nan 8.150 nan 0.000 0.489 65 L N 2.217 123.455 121.223 0.024 0.000 2.319 65 L HA 0.519 4.859 4.340 0.000 0.000 0.280 65 L C 0.122 176.979 176.870 -0.022 0.000 1.099 65 L CA 0.341 55.230 54.840 0.082 0.000 0.828 65 L CB 0.823 42.877 42.059 -0.007 0.000 1.150 65 L HN 0.762 nan 8.230 nan 0.000 0.442 66 V N 3.275 123.189 119.914 0.001 0.000 3.164 66 V HA 0.795 4.915 4.120 0.000 0.000 0.313 66 V C -0.431 175.632 176.094 -0.052 0.000 1.188 66 V CA -0.815 61.451 62.300 -0.057 0.000 1.058 66 V CB 1.923 33.706 31.823 -0.066 0.000 1.110 66 V HN 0.992 nan 8.190 nan 0.000 0.453 67 M N -0.081 119.465 119.600 -0.090 0.000 2.622 67 M HA 0.732 5.212 4.480 0.000 0.000 0.276 67 M C -1.529 174.719 176.300 -0.087 0.000 1.265 67 M CA -0.817 54.426 55.300 -0.096 0.000 0.850 67 M CB 2.556 35.066 32.600 -0.150 0.000 1.720 67 M HN 0.601 nan 8.290 nan 0.000 0.465 68 K N 1.321 121.675 120.400 -0.075 0.000 2.259 68 K HA 0.747 5.067 4.320 0.000 0.000 0.249 68 K C -1.477 175.087 176.600 -0.060 0.000 0.942 68 K CA -0.629 55.623 56.287 -0.058 0.000 0.816 68 K CB 2.788 35.263 32.500 -0.042 0.000 1.155 68 K HN 0.649 nan 8.250 nan 0.000 0.428 69 I N 2.555 123.105 120.570 -0.034 0.000 2.354 69 I HA 0.209 4.379 4.170 0.000 0.000 0.286 69 I C 0.873 177.003 176.117 0.021 0.000 1.007 69 I CA 0.127 61.426 61.300 -0.001 0.000 1.167 69 I CB 1.076 39.081 38.000 0.007 0.000 1.320 69 I HN 0.981 nan 8.210 nan 0.000 0.458 70 G N 6.352 115.163 108.800 0.018 0.000 2.622 70 G HA2 -0.324 3.636 3.960 0.000 0.000 0.307 70 G HA3 -0.324 3.636 3.960 0.000 0.000 0.307 70 G C 0.474 175.375 174.900 0.001 0.000 1.226 70 G CA 0.175 45.284 45.100 0.014 0.000 0.997 70 G HN 0.631 nan 8.290 nan 0.000 0.551 71 N N 1.827 120.530 118.700 0.005 0.000 2.376 71 N HA 0.307 5.047 4.740 0.000 0.000 0.249 71 N C 0.946 176.457 175.510 0.002 0.000 1.140 71 N CA 0.783 53.833 53.050 -0.000 0.000 0.870 71 N CB 0.593 39.080 38.487 0.001 0.000 1.124 71 N HN 0.916 nan 8.380 nan 0.000 0.505 72 S N -0.841 114.861 115.700 0.004 0.000 2.596 72 S HA 0.402 4.872 4.470 0.000 0.000 0.260 72 S C 1.070 175.668 174.600 -0.005 0.000 1.336 72 S CA -0.471 57.732 58.200 0.005 0.000 0.993 72 S CB 1.009 64.215 63.200 0.010 0.000 0.923 72 S HN 0.192 nan 8.310 nan 0.000 0.567 73 G N 0.446 109.244 108.800 -0.002 0.000 2.653 73 G HA2 0.438 4.398 3.960 0.000 0.000 0.265 73 G HA3 0.438 4.398 3.960 0.000 0.000 0.265 73 G C 0.200 175.087 174.900 -0.022 0.000 1.237 73 G CA -0.207 44.887 45.100 -0.010 0.000 0.946 73 G HN 1.156 nan 8.290 nan 0.000 0.522 74 T N -1.809 112.724 114.554 -0.035 0.000 2.919 74 T HA 0.490 4.840 4.350 0.000 0.000 0.302 74 T C 0.030 174.698 174.700 -0.054 0.000 1.031 74 T CA -0.147 61.921 62.100 -0.052 0.000 1.127 74 T CB 0.821 69.647 68.868 -0.069 0.000 0.952 74 T HN 0.282 nan 8.240 nan 0.000 0.540 75 I N 3.760 124.285 120.570 -0.074 0.000 2.436 75 I HA 0.375 4.545 4.170 0.000 0.000 0.289 75 I C -2.458 173.580 176.117 -0.132 0.000 1.010 75 I CA -3.025 58.223 61.300 -0.087 0.000 1.098 75 I CB 2.427 40.368 38.000 -0.098 0.000 1.266 75 I HN 0.423 nan 8.210 nan 0.000 0.434 76 P HA 0.089 nan 4.420 nan 0.000 0.268 76 P C 0.264 177.443 177.300 -0.202 0.000 1.204 76 P CA -0.037 62.974 63.100 -0.148 0.000 0.768 76 P CB 1.178 32.797 31.700 -0.135 0.000 0.842 77 V N 1.374 121.174 119.914 -0.189 0.000 2.911 77 V HA 0.020 4.140 4.120 0.000 0.000 0.237 77 V C 1.062 177.052 176.094 -0.174 0.000 1.156 77 V CA 0.547 62.717 62.300 -0.217 0.000 1.180 77 V CB -0.844 30.865 31.823 -0.190 0.000 0.932 77 V HN 0.640 nan 8.190 nan 0.000 0.483 78 N N 0.589 119.195 118.700 -0.157 0.000 1.258 78 N HA -0.274 4.466 4.740 0.000 0.000 0.141 78 N C 1.450 176.843 175.510 -0.195 0.000 0.811 78 N CA 2.731 55.686 53.050 -0.158 0.000 0.960 78 N CB -1.400 37.017 38.487 -0.116 0.000 1.205 78 N HN 0.558 nan 8.380 nan 0.000 0.527 79 T N -1.409 113.051 114.554 -0.158 0.000 3.085 79 T HA 0.430 4.780 4.350 0.000 0.000 0.263 79 T C 1.017 175.646 174.700 -0.118 0.000 1.127 79 T CA 1.587 63.590 62.100 -0.161 0.000 1.103 79 T CB -0.136 68.663 68.868 -0.115 0.000 0.921 79 T HN 1.236 nan 8.240 nan 0.000 0.510 80 G N 0.157 108.894 108.800 -0.106 0.000 2.369 80 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 80 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 80 G C -2.238 172.615 174.900 -0.079 0.000 1.298 80 G CA -1.041 44.011 45.100 -0.080 0.000 0.940 80 G HN 0.402 nan 8.290 nan 0.000 0.536 81 L N -0.384 120.805 121.223 -0.057 0.000 2.408 81 L HA 0.685 5.025 4.340 0.000 0.000 0.268 81 L C -1.245 175.709 176.870 0.140 0.000 0.986 81 L CA -0.730 54.082 54.840 -0.047 0.000 0.820 81 L CB 2.462 44.325 42.059 -0.326 0.000 1.303 81 L HN 0.565 nan 8.230 nan 0.000 0.411 82 F N 3.632 123.627 119.950 0.074 0.000 2.375 82 F HA 0.470 4.997 4.527 0.000 0.000 0.361 82 F C 0.552 176.440 175.800 0.146 0.000 1.117 82 F CA -0.527 57.527 58.000 0.090 0.000 1.037 82 F CB 0.499 39.535 39.000 0.060 0.000 1.192 82 F HN 0.477 nan 8.300 nan 0.000 0.452 83 R N 3.549 123.835 120.500 -0.357 0.000 3.188 83 R HA -0.276 4.064 4.340 0.000 0.000 0.247 83 R C -1.376 174.952 176.300 0.046 0.000 0.918 83 R CA 0.733 56.682 56.100 -0.251 0.000 0.629 83 R CB -1.602 28.401 30.300 -0.495 0.000 1.087 83 R HN 0.712 nan 8.270 nan 0.000 0.462 84 W N 1.164 122.425 121.300 -0.064 0.000 2.469 84 W HA 0.494 5.155 4.660 0.000 0.000 0.320 84 W C -0.439 176.086 176.519 0.010 0.000 1.086 84 W CA -0.621 56.713 57.345 -0.019 0.000 1.211 84 W CB 1.130 30.575 29.460 -0.025 0.000 1.298 84 W HN -0.017 nan 8.180 nan 0.000 0.525 85 V N 6.699 126.255 119.914 -0.596 0.000 2.513 85 V HA 0.671 4.792 4.120 0.000 0.000 0.299 85 V C 0.673 175.983 176.094 -1.306 0.000 1.035 85 V CA -0.990 60.950 62.300 -0.601 0.000 0.889 85 V CB 0.641 32.296 31.823 -0.281 0.000 0.988 85 V HN 0.805 nan 8.190 nan 0.000 0.440 91 Q N 3.051 122.947 119.800 0.160 0.000 2.575 91 Q HA 0.881 5.221 4.340 0.000 0.000 0.290 91 Q C -0.252 175.825 176.000 0.128 0.000 0.963 91 Q CA -0.333 55.595 55.803 0.208 0.000 0.783 91 Q CB 2.684 31.495 28.738 0.122 0.000 1.467 91 Q HN 1.994 nan 8.270 nan 0.000 0.402 92 G N -0.169 108.705 108.800 0.124 0.000 2.353 92 G HA2 0.386 4.346 3.960 0.000 0.000 0.615 92 G HA3 0.386 4.346 3.960 0.000 0.000 0.615 92 G C -1.027 173.913 174.900 0.067 0.000 1.280 92 G CA -0.427 44.713 45.100 0.068 0.000 1.000 92 G HN 1.248 nan 8.290 nan 0.000 0.516 93 A N -0.417 122.415 122.820 0.019 0.000 2.511 93 A HA 0.551 4.872 4.320 0.000 0.000 0.242 93 A C 0.797 178.360 177.584 -0.034 0.000 1.069 93 A CA 0.235 52.262 52.037 -0.016 0.000 0.763 93 A CB -0.177 18.798 19.000 -0.043 0.000 1.001 93 A HN 1.073 nan 8.150 nan 0.000 0.498 94 I N 2.478 123.005 120.570 -0.072 0.000 2.396 94 I HA 0.151 4.321 4.170 0.000 0.000 0.289 94 I C 0.170 176.179 176.117 -0.180 0.000 1.056 94 I CA 0.232 61.465 61.300 -0.113 0.000 1.365 94 I CB 0.879 38.803 38.000 -0.127 0.000 1.407 94 I HN 0.538 nan 8.210 nan 0.000 0.509 95 T N 7.662 122.135 114.554 -0.136 0.000 2.771 95 T HA 0.508 4.858 4.350 0.000 0.000 0.281 95 T C -0.066 174.566 174.700 -0.113 0.000 0.982 95 T CA -0.499 61.521 62.100 -0.134 0.000 0.978 95 T CB 1.016 69.833 68.868 -0.085 0.000 0.930 95 T HN 0.289 nan 8.240 nan 0.000 0.447 96 L N 4.716 125.871 121.223 -0.112 0.000 2.289 96 L HA 0.643 4.983 4.340 0.000 0.000 0.285 96 L C -0.400 176.499 176.870 0.049 0.000 1.049 96 L CA -0.701 54.120 54.840 -0.031 0.000 0.804 96 L CB 0.825 42.882 42.059 -0.004 0.000 1.195 96 L HN 0.526 nan 8.230 nan 0.000 0.428 97 I N 2.044 122.667 120.570 0.089 0.000 2.569 97 I HA 0.227 4.397 4.170 0.000 0.000 0.290 97 I C -0.942 175.326 176.117 0.251 0.000 1.088 97 I CA -0.850 60.541 61.300 0.151 0.000 1.047 97 I CB 1.942 39.995 38.000 0.089 0.000 1.237 97 I HN 0.338 nan 8.210 nan 0.000 0.421 98 Y N 4.813 125.237 120.300 0.206 0.000 2.526 98 Y HA 0.101 4.651 4.550 0.000 0.000 0.330 98 Y C 0.561 176.584 175.900 0.204 0.000 1.156 98 Y CA 0.197 58.430 58.100 0.222 0.000 1.419 98 Y CB 0.419 38.987 38.460 0.180 0.000 1.250 98 Y HN 0.542 nan 8.280 nan 0.000 0.540 99 N N 5.120 123.649 118.700 -0.286 0.000 2.402 99 N HA 0.125 4.865 4.740 0.000 0.000 0.252 99 N C -1.393 173.901 175.510 -0.360 0.000 1.118 99 N CA 0.216 53.125 53.050 -0.234 0.000 0.945 99 N CB 0.021 38.367 38.487 -0.235 0.000 1.147 99 N HN 0.720 nan 8.380 nan 0.000 0.495 100 D N 1.183 121.460 120.400 -0.205 0.000 2.664 100 D HA 0.336 4.976 4.640 0.000 0.000 0.292 100 D C -1.036 175.214 176.300 -0.083 0.000 1.214 100 D CA -0.488 53.328 54.000 -0.306 0.000 0.932 100 D CB 1.691 42.077 40.800 -0.691 0.000 1.420 100 D HN 0.050 nan 8.370 nan 0.000 0.471 101 V N 2.440 122.319 119.914 -0.059 0.000 2.555 101 V HA 0.293 4.413 4.120 0.000 0.000 0.286 101 V C -1.903 174.306 176.094 0.192 0.000 1.044 101 V CA -1.113 61.219 62.300 0.053 0.000 1.026 101 V CB 0.985 32.830 31.823 0.037 0.000 0.981 101 V HN 0.456 nan 8.190 nan 0.000 0.480 102 P HA 0.153 nan 4.420 nan 0.000 0.265 102 P C 0.966 178.375 177.300 0.181 0.000 1.187 102 P CA 1.319 64.549 63.100 0.216 0.000 0.766 102 P CB 0.479 32.242 31.700 0.104 0.000 0.820 103 G N 2.061 110.978 108.800 0.196 0.000 2.184 103 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 103 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 103 G C 0.673 175.677 174.900 0.174 0.000 0.975 103 G CA 0.703 45.894 45.100 0.152 0.000 0.642 103 G HN 0.730 nan 8.290 nan 0.000 0.536 104 T N -3.451 111.241 114.554 0.231 0.000 3.129 104 T HA 0.409 4.759 4.350 0.000 0.000 0.267 104 T C 1.427 176.217 174.700 0.149 0.000 1.018 104 T CA 0.515 62.704 62.100 0.149 0.000 0.903 104 T CB -0.036 68.886 68.868 0.091 0.000 1.067 104 T HN 0.232 nan 8.240 nan 0.000 0.549 105 Y N 1.714 122.062 120.300 0.080 0.000 2.561 105 Y HA 0.316 4.866 4.550 0.000 0.000 0.291 105 Y C 2.524 178.456 175.900 0.055 0.000 1.141 105 Y CA 0.309 58.461 58.100 0.087 0.000 1.303 105 Y CB -0.498 38.008 38.460 0.077 0.000 1.015 105 Y HN 0.437 nan 8.280 nan 0.000 0.547 106 G N 0.689 109.596 108.800 0.179 0.000 2.448 106 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 106 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 106 G C 1.401 176.339 174.900 0.063 0.000 1.127 106 G CA 1.125 46.287 45.100 0.103 0.000 0.766 106 G HN 0.478 nan 8.290 nan 0.000 0.552 107 N N 0.529 119.263 118.700 0.055 0.000 2.322 107 N HA 0.036 4.776 4.740 0.000 0.000 0.194 107 N C -0.083 175.429 175.510 0.004 0.000 1.126 107 N CA -0.357 52.708 53.050 0.025 0.000 0.845 107 N CB -0.330 38.172 38.487 0.025 0.000 0.976 107 N HN 0.043 nan 8.380 nan 0.000 0.475 108 N N 0.662 119.367 118.700 0.008 0.000 2.467 108 N HA 0.283 5.023 4.740 0.000 0.000 0.262 108 N C -0.113 175.347 175.510 -0.084 0.000 1.234 108 N CA -0.084 52.940 53.050 -0.044 0.000 0.952 108 N CB 1.181 39.625 38.487 -0.072 0.000 1.158 108 N HN 0.440 nan 8.380 nan 0.000 0.463 109 S N -1.962 113.653 115.700 -0.141 0.000 2.615 109 S HA 0.820 5.290 4.470 0.000 0.000 0.269 109 S C 0.040 174.529 174.600 -0.185 0.000 1.161 109 S CA -0.259 57.862 58.200 -0.131 0.000 0.817 109 S CB 1.255 64.409 63.200 -0.076 0.000 1.131 109 S HN 0.996 nan 8.310 nan 0.000 0.467 110 G N 0.624 109.339 108.800 -0.141 0.000 2.750 110 G HA2 0.341 4.301 3.960 0.000 0.000 0.228 110 G HA3 0.341 4.301 3.960 0.000 0.000 0.228 110 G C -0.174 174.570 174.900 -0.259 0.000 1.367 110 G CA 0.287 45.302 45.100 -0.143 0.000 0.871 110 G HN 2.516 nan 8.290 nan 0.000 0.560 111 S N -1.791 113.744 115.700 -0.276 0.000 2.611 111 S HA 0.768 5.238 4.470 0.000 0.000 0.268 111 S C -1.228 173.159 174.600 -0.356 0.000 1.156 111 S CA -0.825 57.159 58.200 -0.360 0.000 0.817 111 S CB 1.698 64.816 63.200 -0.137 0.000 1.122 111 S HN 1.466 nan 8.310 nan 0.000 0.466 112 F N 1.348 121.335 119.950 0.062 0.000 2.443 112 F HA 0.741 5.268 4.527 0.000 0.000 0.335 112 F C 0.856 176.686 175.800 0.050 0.000 1.104 112 F CA -0.985 57.047 58.000 0.053 0.000 1.013 112 F CB 1.939 40.985 39.000 0.077 0.000 1.136 112 F HN 0.671 nan 8.300 nan 0.000 0.470 113 S N 2.255 118.089 115.700 0.224 0.000 2.475 113 S HA 0.732 5.202 4.470 0.000 0.000 0.281 113 S C -0.937 173.730 174.600 0.111 0.000 1.198 113 S CA -0.387 57.880 58.200 0.111 0.000 1.063 113 S CB 0.270 63.501 63.200 0.052 0.000 0.972 113 S HN 0.414 nan 8.310 nan 0.000 0.486 114 V N 6.225 126.201 119.914 0.104 0.000 2.638 114 V HA 0.505 4.625 4.120 0.000 0.000 0.306 114 V C -0.460 175.701 176.094 0.111 0.000 1.052 114 V CA -1.102 61.297 62.300 0.165 0.000 0.885 114 V CB 2.106 34.133 31.823 0.340 0.000 0.999 114 V HN 0.840 nan 8.190 nan 0.000 0.424 115 N N 4.027 122.791 118.700 0.108 0.000 2.399 115 N HA 0.694 5.434 4.740 0.000 0.000 0.295 115 N C -1.182 174.441 175.510 0.188 0.000 1.048 115 N CA -0.349 52.769 53.050 0.113 0.000 0.886 115 N CB 2.656 41.174 38.487 0.051 0.000 1.185 115 N HN 0.556 nan 8.380 nan 0.000 0.487 116 I N 0.523 121.250 120.570 0.262 0.000 2.498 116 I HA 0.486 4.656 4.170 0.000 0.000 0.290 116 I C 0.427 176.644 176.117 0.166 0.000 1.032 116 I CA -0.871 60.551 61.300 0.203 0.000 1.073 116 I CB 2.259 40.391 38.000 0.220 0.000 1.251 116 I HN 0.378 nan 8.210 nan 0.000 0.426 117 G N 4.338 113.205 108.800 0.112 0.000 2.563 117 G HA2 0.534 4.494 3.960 0.000 0.000 0.302 117 G HA3 0.534 4.494 3.960 0.000 0.000 0.302 117 G C -1.226 173.722 174.900 0.080 0.000 1.301 117 G CA -0.726 44.428 45.100 0.090 0.000 0.965 117 G HN 0.452 nan 8.290 nan 0.000 0.480 118 K N 1.465 121.907 120.400 0.069 0.000 2.258 118 K HA 0.243 4.563 4.320 0.000 0.000 0.284 118 K C -0.656 175.960 176.600 0.026 0.000 1.051 118 K CA -0.512 55.809 56.287 0.057 0.000 0.923 118 K CB 1.212 33.738 32.500 0.042 0.000 1.046 118 K HN 0.448 nan 8.250 nan 0.000 0.474 119 D N 2.165 122.572 120.400 0.011 0.000 2.387 119 D HA 0.050 4.690 4.640 0.000 0.000 0.251 119 D C 0.248 176.538 176.300 -0.017 0.000 1.141 119 D CA -0.286 53.702 54.000 -0.020 0.000 0.987 119 D CB 0.824 41.586 40.800 -0.063 0.000 1.116 119 D HN 0.317 nan 8.370 nan 0.000 0.491 120 Q N 0.134 119.920 119.800 -0.023 0.000 2.315 120 Q HA 0.229 4.569 4.340 0.000 0.000 0.289 120 Q C 0.072 176.058 176.000 -0.023 0.000 1.044 120 Q CA 0.453 56.244 55.803 -0.019 0.000 0.920 120 Q CB 0.673 29.402 28.738 -0.015 0.000 1.214 120 Q HN 0.480 nan 8.270 nan 0.000 0.392 121 S N 0.000 115.687 115.700 -0.022 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 121 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517