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_C DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAXXNV 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 0.000 177.712 177.584 0.214 0.000 1.274 1 A CA 0.000 52.116 52.037 0.131 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 W N 0.924 122.236 121.300 0.020 0.000 2.998 2 W HA 0.720 5.380 4.660 0.000 0.000 0.335 2 W C -0.847 175.684 176.519 0.021 0.000 1.110 2 W CA -0.273 57.084 57.345 0.021 0.000 1.230 2 W CB 1.644 31.119 29.460 0.024 0.000 1.405 2 W HN 0.802 nan 8.180 nan 0.000 0.493 3 K N 4.351 124.304 120.400 -0.745 0.000 2.471 3 K HA 0.769 5.089 4.320 0.000 0.000 0.252 3 K C -0.456 175.262 176.600 -1.470 0.000 0.938 3 K CA -0.561 55.255 56.287 -0.784 0.000 0.796 3 K CB 1.533 33.806 32.500 -0.379 0.000 1.161 3 K HN 0.761 nan 8.250 nan 0.000 0.425 4 G N 1.932 109.892 108.800 -1.400 0.000 2.548 4 G HA2 0.271 4.231 3.960 0.000 0.000 0.301 4 G HA3 0.271 4.231 3.960 0.000 0.000 0.301 4 G C -1.627 173.166 174.900 -0.179 0.000 1.349 4 G CA -0.545 44.037 45.100 -0.863 0.000 0.792 4 G HN 0.407 nan 8.290 nan 0.000 0.481 5 E N -0.040 120.173 120.200 0.022 0.000 2.175 5 E HA 0.513 4.863 4.350 0.000 0.000 0.278 5 E C -0.641 176.080 176.600 0.201 0.000 0.969 5 E CA -0.540 55.924 56.400 0.108 0.000 0.796 5 E CB 2.077 31.808 29.700 0.052 0.000 1.104 5 E HN 0.233 nan 8.360 nan 0.000 0.395 6 V N 4.544 124.580 119.914 0.203 0.000 2.311 6 V HA 0.174 4.294 4.120 0.000 0.000 0.275 6 V C 0.348 176.470 176.094 0.047 0.000 1.022 6 V CA -0.771 61.635 62.300 0.176 0.000 0.830 6 V CB 0.905 32.881 31.823 0.254 0.000 1.012 6 V HN 0.482 nan 8.190 nan 0.000 0.452 7 L N 3.844 125.079 121.223 0.020 0.000 2.455 7 L HA 0.207 4.547 4.340 0.000 0.000 0.272 7 L C 1.643 178.438 176.870 -0.125 0.000 1.174 7 L CA 0.562 55.365 54.840 -0.062 0.000 0.869 7 L CB 1.042 43.087 42.059 -0.023 0.000 1.130 7 L HN 0.786 nan 8.230 nan 0.000 0.474 8 A N 4.261 126.871 122.820 -0.351 0.000 2.019 8 A HA -0.168 4.152 4.320 0.000 0.000 0.219 8 A C 1.401 178.847 177.584 -0.229 0.000 1.164 8 A CA 1.495 53.079 52.037 -0.755 0.000 0.644 8 A CB -0.468 17.828 19.000 -1.175 0.000 0.805 8 A HN 0.891 nan 8.150 nan 0.000 0.449 9 N N -0.391 118.272 118.700 -0.061 0.000 2.314 9 N HA -0.009 4.731 4.740 0.000 0.000 0.200 9 N C -0.233 175.346 175.510 0.114 0.000 1.135 9 N CA -0.049 53.068 53.050 0.112 0.000 0.835 9 N CB -0.614 37.894 38.487 0.036 0.000 0.989 9 N HN 0.225 nan 8.380 nan 0.000 0.478 10 N N 1.483 120.230 118.700 0.078 0.000 2.719 10 N HA 0.023 4.763 4.740 0.000 0.000 0.243 10 N C 0.616 176.033 175.510 -0.155 0.000 1.104 10 N CA -0.108 52.934 53.050 -0.013 0.000 0.981 10 N CB 0.552 39.045 38.487 0.011 0.000 1.290 10 N HN 0.336 nan 8.380 nan 0.000 0.513 11 E N 2.577 122.527 120.200 -0.415 0.000 2.110 11 E HA -0.161 4.189 4.350 0.000 0.000 0.193 11 E C 1.320 177.652 176.600 -0.448 0.000 0.988 11 E CA 1.169 56.998 56.400 -0.952 0.000 0.804 11 E CB 0.148 29.347 29.700 -0.835 0.000 0.745 11 E HN 0.653 nan 8.360 nan 0.000 0.458 12 A N 0.521 123.203 122.820 -0.231 0.000 2.015 12 A HA 0.212 4.532 4.320 0.000 0.000 0.219 12 A C 1.200 178.735 177.584 -0.082 0.000 1.163 12 A CA 1.239 53.201 52.037 -0.126 0.000 0.646 12 A CB -0.611 18.341 19.000 -0.080 0.000 0.806 12 A HN 0.482 nan 8.150 nan 0.000 0.448 13 G N -1.773 106.989 108.800 -0.064 0.000 2.662 13 G HA2 0.135 4.095 3.960 0.000 0.000 0.686 13 G HA3 0.135 4.095 3.960 0.000 0.000 0.686 13 G C -0.690 174.207 174.900 -0.005 0.000 1.271 13 G CA -0.103 44.988 45.100 -0.014 0.000 0.816 13 G HN 0.765 nan 8.290 nan 0.000 0.608 14 Q N -0.408 119.400 119.800 0.013 0.000 2.331 14 Q HA 0.613 4.953 4.340 0.000 0.000 0.257 14 Q C 0.096 176.046 176.000 -0.083 0.000 0.957 14 Q CA -0.543 55.270 55.803 0.017 0.000 0.923 14 Q CB 1.628 30.430 28.738 0.108 0.000 1.212 14 Q HN 1.481 nan 8.270 nan 0.000 0.443 15 V N 4.788 124.652 119.914 -0.084 0.000 2.583 15 V HA 0.553 4.673 4.120 0.000 0.000 0.287 15 V C -0.095 175.827 176.094 -0.287 0.000 1.051 15 V CA 0.448 62.656 62.300 -0.155 0.000 1.010 15 V CB 1.202 32.974 31.823 -0.084 0.000 0.988 15 V HN 1.056 nan 8.190 nan 0.000 0.478 16 T N 2.149 116.405 114.554 -0.496 0.000 2.948 16 T HA 0.353 4.703 4.350 0.000 0.000 0.285 16 T C 1.072 175.505 174.700 -0.445 0.000 1.019 16 T CA 0.049 61.577 62.100 -0.952 0.000 1.013 16 T CB 1.452 69.475 68.868 -1.407 0.000 1.117 16 T HN 0.923 nan 8.240 nan 0.000 0.533 17 S N -0.024 115.470 115.700 -0.343 0.000 2.607 17 S HA 0.129 4.599 4.470 0.000 0.000 0.224 17 S C 0.791 175.372 174.600 -0.033 0.000 0.969 17 S CA -0.361 57.823 58.200 -0.027 0.000 0.927 17 S CB -0.554 62.761 63.200 0.191 0.000 0.772 17 S HN 0.637 nan 8.310 nan 0.000 0.533 18 I N 3.534 124.040 120.570 -0.107 0.000 2.379 18 I HA 0.264 4.434 4.170 0.000 0.000 0.290 18 I C -0.342 175.770 176.117 -0.009 0.000 1.063 18 I CA -0.859 60.427 61.300 -0.024 0.000 1.351 18 I CB 0.272 38.268 38.000 -0.008 0.000 1.410 18 I HN 0.183 nan 8.210 nan 0.000 0.505 19 I N 7.754 128.334 120.570 0.016 0.000 2.297 19 I HA 0.126 4.296 4.170 0.000 0.000 0.291 19 I C -0.045 176.103 176.117 0.052 0.000 1.033 19 I CA -1.043 60.276 61.300 0.031 0.000 1.253 19 I CB 0.048 38.054 38.000 0.009 0.000 1.396 19 I HN 0.382 nan 8.210 nan 0.000 0.476 20 Y N 7.676 127.982 120.300 0.010 0.000 2.480 20 Y HA 0.215 4.765 4.550 -0.000 0.000 0.341 20 Y C 0.222 176.134 175.900 0.020 0.000 1.031 20 Y CA 0.335 58.455 58.100 0.033 0.000 1.295 20 Y CB 0.237 38.740 38.460 0.072 0.000 1.162 20 Y HN 0.519 nan 8.280 nan 0.000 0.523 21 N N 7.601 125.985 118.700 -0.527 0.000 2.384 21 N HA 0.343 5.083 4.740 0.000 0.000 0.301 21 N C -2.888 172.360 175.510 -0.436 0.000 1.133 21 N CA -1.939 50.923 53.050 -0.313 0.000 0.853 21 N CB 1.414 39.779 38.487 -0.203 0.000 1.241 21 N HN 0.377 nan 8.380 nan 0.000 0.502 22 P HA 0.040 nan 4.420 nan 0.000 0.262 22 P C 0.869 178.077 177.300 -0.152 0.000 1.182 22 P CA 0.951 63.992 63.100 -0.099 0.000 0.761 22 P CB 0.268 31.944 31.700 -0.041 0.000 0.795 23 G N 2.195 110.924 108.800 -0.118 0.000 2.258 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 23 G C 0.013 174.829 174.900 -0.138 0.000 1.006 23 G CA -0.288 44.748 45.100 -0.106 0.000 0.620 23 G HN 0.503 nan 8.290 nan 0.000 0.511 24 D N 0.763 120.978 120.400 -0.308 0.000 2.455 24 D HA 0.435 5.075 4.640 0.000 0.000 0.241 24 D C 0.569 176.848 176.300 -0.035 0.000 1.138 24 D CA 0.302 54.126 54.000 -0.293 0.000 0.877 24 D CB 1.614 42.039 40.800 -0.624 0.000 1.187 24 D HN 0.260 nan 8.370 nan 0.000 0.451 25 V N 3.876 123.799 119.914 0.015 0.000 2.435 25 V HA 0.488 4.608 4.120 0.000 0.000 0.290 25 V C 0.468 176.639 176.094 0.129 0.000 1.030 25 V CA -0.712 61.638 62.300 0.083 0.000 0.881 25 V CB 1.052 32.877 31.823 0.005 0.000 0.983 25 V HN 0.378 nan 8.190 nan 0.000 0.445 26 I N 1.271 121.983 120.570 0.238 0.000 2.934 26 I HA 0.875 5.045 4.170 0.000 0.000 0.306 26 I C -0.476 175.723 176.117 0.136 0.000 1.110 26 I CA -0.421 61.001 61.300 0.203 0.000 1.019 26 I CB 2.819 41.001 38.000 0.304 0.000 1.227 26 I HN 0.430 nan 8.210 nan 0.000 0.434 27 T N 4.991 119.586 114.554 0.068 0.000 2.861 27 T HA 0.666 5.016 4.350 0.000 0.000 0.287 27 T C -0.537 174.192 174.700 0.049 0.000 1.003 27 T CA -0.347 61.773 62.100 0.033 0.000 0.977 27 T CB 1.512 70.362 68.868 -0.030 0.000 0.996 27 T HN 0.430 nan 8.240 nan 0.000 0.448 28 I N 2.699 123.287 120.570 0.031 0.000 2.533 28 I HA 0.560 4.730 4.170 0.000 0.000 0.290 28 I C -0.920 175.212 176.117 0.024 0.000 1.056 28 I CA -1.117 60.195 61.300 0.020 0.000 1.057 28 I CB 2.187 40.158 38.000 -0.049 0.000 1.240 28 I HN 0.254 nan 8.210 nan 0.000 0.423 29 V N 4.815 124.751 119.914 0.036 0.000 2.531 29 V HA 0.752 4.872 4.120 0.000 0.000 0.301 29 V C -0.091 176.004 176.094 0.001 0.000 1.034 29 V CA -0.502 61.806 62.300 0.014 0.000 0.865 29 V CB 1.705 33.545 31.823 0.027 0.000 0.995 29 V HN 0.829 nan 8.190 nan 0.000 0.424 30 A N 3.734 126.523 122.820 -0.051 0.000 2.343 30 A HA 1.015 5.335 4.320 0.000 0.000 0.316 30 A C -0.277 177.218 177.584 -0.149 0.000 1.104 30 A CA -0.179 51.809 52.037 -0.082 0.000 0.768 30 A CB 1.682 20.586 19.000 -0.160 0.000 1.213 30 A HN 1.476 nan 8.150 nan 0.000 0.456 31 A N 1.019 123.777 122.820 -0.103 0.000 2.515 31 A HA 1.033 5.353 4.320 0.000 0.000 0.296 31 A C 0.156 177.706 177.584 -0.057 0.000 1.094 31 A CA -0.014 51.931 52.037 -0.153 0.000 0.718 31 A CB 1.406 20.345 19.000 -0.101 0.000 1.307 31 A HN 2.811 nan 8.150 nan 0.000 0.408 32 G N -1.238 107.438 108.800 -0.207 0.000 2.315 32 G HA2 0.292 4.252 3.960 0.000 0.000 0.296 32 G HA3 0.292 4.252 3.960 0.000 0.000 0.296 32 G C -1.812 172.946 174.900 -0.237 0.000 1.289 32 G CA -0.467 44.565 45.100 -0.114 0.000 0.996 32 G HN 1.247 nan 8.290 nan 0.000 0.487 33 W N 0.080 121.584 121.300 0.340 0.000 2.900 33 W HA 0.758 5.418 4.660 -0.000 0.000 0.336 33 W C 0.139 176.745 176.519 0.146 0.000 1.064 33 W CA -0.076 57.427 57.345 0.263 0.000 1.237 33 W CB 2.554 32.083 29.460 0.114 0.000 1.391 33 W HN 1.239 nan 8.180 nan 0.000 0.468 34 A N 1.859 124.953 122.820 0.456 0.000 2.556 34 A HA 0.850 5.170 4.320 0.000 0.000 0.294 34 A C -1.340 176.477 177.584 0.387 0.000 1.091 34 A CA -0.703 51.437 52.037 0.171 0.000 0.704 34 A CB 2.114 20.981 19.000 -0.221 0.000 1.300 34 A HN 0.358 nan 8.150 nan 0.000 0.406 35 S N -0.718 115.099 115.700 0.195 0.000 2.526 35 S HA 0.567 5.037 4.470 0.000 0.000 0.293 35 S C -0.236 174.456 174.600 0.154 0.000 1.092 35 S CA -0.329 58.036 58.200 0.275 0.000 0.980 35 S CB 0.823 64.093 63.200 0.117 0.000 1.048 35 S HN 1.272 nan 8.310 nan 0.000 0.483 36 Y N 2.239 122.665 120.300 0.210 0.000 2.457 36 Y HA 0.626 5.176 4.550 0.000 0.000 0.263 36 Y C 1.185 177.089 175.900 0.008 0.000 1.164 36 Y CA 0.301 58.458 58.100 0.095 0.000 1.274 36 Y CB 0.022 38.489 38.460 0.011 0.000 1.097 36 Y HN 0.734 nan 8.280 nan 0.000 0.523 37 G N -0.580 108.042 108.800 -0.296 0.000 4.338 37 G HA2 -0.003 3.957 3.960 0.000 0.000 0.195 37 G HA3 -0.003 3.957 3.960 0.000 0.000 0.195 37 G C -2.264 172.533 174.900 -0.171 0.000 1.164 37 G CA -0.411 44.583 45.100 -0.177 0.000 0.872 37 G HN 0.192 nan 8.290 nan 0.000 0.301 38 P HA 0.170 nan 4.420 nan 0.000 0.270 38 P C 1.356 178.617 177.300 -0.064 0.000 1.221 38 P CA 1.299 64.347 63.100 -0.088 0.000 0.788 38 P CB 0.585 32.307 31.700 0.037 0.000 0.904 39 T N -2.119 112.394 114.554 -0.068 0.000 2.833 39 T HA -0.163 4.187 4.350 0.000 0.000 0.269 39 T C 0.927 175.530 174.700 -0.162 0.000 1.054 39 T CA 0.667 62.711 62.100 -0.094 0.000 1.135 39 T CB -0.578 68.240 68.868 -0.084 0.000 0.869 39 T HN 0.478 nan 8.240 nan 0.000 0.466 40 Q N 1.495 121.154 119.800 -0.234 0.000 2.428 40 Q HA 0.157 4.497 4.340 0.000 0.000 0.276 40 Q C -0.589 175.055 176.000 -0.594 0.000 1.059 40 Q CA 0.462 55.955 55.803 -0.516 0.000 0.923 40 Q CB 0.425 28.726 28.738 -0.729 0.000 1.283 40 Q HN 0.406 nan 8.270 nan 0.000 0.447 41 K N 2.198 122.209 120.400 -0.649 0.000 2.328 41 K HA 0.478 4.798 4.320 0.000 0.000 0.246 41 K C -1.237 175.214 176.600 -0.249 0.000 0.955 41 K CA -0.783 55.362 56.287 -0.238 0.000 0.817 41 K CB 1.522 34.032 32.500 0.017 0.000 1.208 41 K HN 0.569 nan 8.250 nan 0.000 0.432 42 W N 0.072 121.651 121.300 0.464 0.000 2.950 42 W HA 0.364 5.024 4.660 0.000 0.000 0.340 42 W C 0.233 177.086 176.519 0.556 0.000 1.139 42 W CA -0.993 56.659 57.345 0.511 0.000 1.188 42 W CB 1.875 31.558 29.460 0.372 0.000 1.426 42 W HN 0.762 nan 8.180 nan 0.000 0.531 43 G N 1.319 110.407 108.800 0.479 0.000 2.553 43 G HA2 0.263 4.223 3.960 0.000 0.000 0.278 43 G HA3 0.263 4.223 3.960 0.000 0.000 0.278 43 G C -1.774 173.126 174.900 0.001 0.000 1.349 43 G CA -0.770 44.341 45.100 0.018 0.000 1.037 43 G HN 0.123 nan 8.290 nan 0.000 0.508 44 P HA -0.018 nan 4.420 nan 0.000 0.234 44 P C 1.118 178.259 177.300 -0.265 0.000 1.167 44 P CA 0.909 63.518 63.100 -0.819 0.000 0.763 44 P CB 0.240 31.340 31.700 -1.001 0.000 0.835 45 Q N -0.838 118.912 119.800 -0.084 0.000 2.451 45 Q HA 0.204 4.544 4.340 0.000 0.000 0.206 45 Q C 1.215 177.320 176.000 0.174 0.000 0.947 45 Q CA 0.437 56.261 55.803 0.035 0.000 0.937 45 Q CB -0.130 28.659 28.738 0.085 0.000 1.025 45 Q HN 0.207 nan 8.270 nan 0.000 0.511 46 G N 1.914 110.824 108.800 0.184 0.000 2.562 46 G HA2 -0.285 3.675 3.960 0.000 0.000 0.250 46 G HA3 -0.285 3.675 3.960 0.000 0.000 0.250 46 G C -0.807 174.112 174.900 0.032 0.000 1.269 46 G CA -0.085 45.096 45.100 0.135 0.000 0.919 46 G HN 0.349 nan 8.290 nan 0.000 0.574 47 D N 0.595 120.799 120.400 -0.327 0.000 2.461 47 D HA 0.412 5.052 4.640 0.000 0.000 0.240 47 D C 1.791 177.676 176.300 -0.691 0.000 1.094 47 D CA -0.276 53.365 54.000 -0.598 0.000 0.868 47 D CB 0.494 40.618 40.800 -1.126 0.000 1.062 47 D HN 0.664 nan 8.370 nan 0.000 0.530 48 R N 2.424 122.439 120.500 -0.807 0.000 2.328 48 R HA 0.000 4.340 4.340 0.000 0.000 0.207 48 R C 0.495 176.363 176.300 -0.720 0.000 1.056 48 R CA 0.876 56.095 56.100 -1.468 0.000 1.016 48 R CB 0.038 29.892 30.300 -0.743 0.000 0.872 48 R HN 0.366 nan 8.270 nan 0.000 0.471 49 E N 0.003 119.994 120.200 -0.348 0.000 2.415 49 E HA -0.011 4.339 4.350 0.000 0.000 0.197 49 E C -0.364 176.185 176.600 -0.085 0.000 1.007 49 E CA -0.067 56.250 56.400 -0.139 0.000 0.890 49 E CB 0.180 29.880 29.700 0.001 0.000 0.891 49 E HN 0.308 nan 8.360 nan 0.000 0.496 50 H N 2.090 121.006 119.070 -0.255 0.000 2.646 50 H HA 0.118 4.674 4.556 0.000 0.000 0.325 50 H C -2.083 173.150 175.328 -0.157 0.000 1.075 50 H CA -2.112 53.815 56.048 -0.202 0.000 1.421 50 H CB 0.638 30.194 29.762 -0.345 0.000 1.461 50 H HN -0.069 nan 8.280 nan 0.000 0.525 51 P HA 0.068 nan 4.420 nan 0.000 0.276 51 P C -0.541 176.620 177.300 -0.232 0.000 1.244 51 P CA -0.501 62.447 63.100 -0.252 0.000 0.801 51 P CB 0.856 32.417 31.700 -0.231 0.000 1.006 52 D N 1.214 121.555 120.400 -0.098 0.000 2.374 52 D HA 0.017 4.657 4.640 0.000 0.000 0.240 52 D C 0.551 176.816 176.300 -0.057 0.000 1.229 52 D CA 0.198 54.168 54.000 -0.051 0.000 0.895 52 D CB 0.332 41.133 40.800 0.001 0.000 1.046 52 D HN 0.215 nan 8.370 nan 0.000 0.498 53 Q N 2.002 121.767 119.800 -0.058 0.000 2.365 53 Q HA 0.242 4.582 4.340 0.000 0.000 0.203 53 Q C 0.617 176.612 176.000 -0.010 0.000 0.929 53 Q CA 0.065 55.847 55.803 -0.035 0.000 0.948 53 Q CB 0.624 29.349 28.738 -0.021 0.000 1.043 53 Q HN 0.708 nan 8.270 nan 0.000 0.505 54 G N 0.860 109.657 108.800 -0.005 0.000 2.462 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.124 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.124 54 G C -0.364 174.549 174.900 0.022 0.000 1.062 54 G CA -0.707 44.399 45.100 0.010 0.000 0.764 54 G HN 0.144 nan 8.290 nan 0.000 0.485 55 L N 0.611 121.842 121.223 0.014 0.000 2.483 55 L HA 0.295 4.635 4.340 0.000 0.000 0.275 55 L C 2.501 179.395 176.870 0.039 0.000 1.220 55 L CA -0.019 54.825 54.840 0.007 0.000 0.833 55 L CB 0.471 42.515 42.059 -0.025 0.000 1.102 55 L HN 0.447 nan 8.230 nan 0.000 0.490 56 I N -0.868 119.736 120.570 0.056 0.000 2.700 56 I HA -0.082 4.088 4.170 0.000 0.000 0.261 56 I C 0.745 176.887 176.117 0.041 0.000 1.219 56 I CA 0.652 61.992 61.300 0.067 0.000 1.463 56 I CB -0.096 37.965 38.000 0.103 0.000 1.092 56 I HN 0.471 nan 8.210 nan 0.000 0.452 57 C N 3.551 122.857 119.300 0.009 0.000 2.478 57 C HA 0.357 4.817 4.460 0.000 0.000 0.334 57 C C 1.482 176.435 174.990 -0.062 0.000 1.106 57 C CA -0.648 58.347 59.018 -0.038 0.000 1.363 57 C CB 0.461 28.145 27.740 -0.093 0.000 1.941 57 C HN 0.591 nan 8.230 nan 0.000 0.436 58 H N 1.417 120.455 119.070 -0.054 0.000 2.546 58 H HA 0.044 4.600 4.556 0.000 0.000 0.277 58 H C 0.183 175.460 175.328 -0.085 0.000 1.004 58 H CA 1.002 57.016 56.048 -0.057 0.000 1.231 58 H CB 0.089 29.827 29.762 -0.040 0.000 1.382 58 H HN 0.644 nan 8.280 nan 0.000 0.580 59 D N 0.939 120.975 120.400 -0.606 0.000 2.342 59 D HA 0.399 5.039 4.640 0.000 0.000 0.221 59 D C 0.225 176.300 176.300 -0.376 0.000 1.101 59 D CA 0.268 53.968 54.000 -0.500 0.000 0.837 59 D CB 0.683 41.177 40.800 -0.510 0.000 0.938 59 D HN 0.542 nan 8.370 nan 0.000 0.508 60 A N -0.178 122.440 122.820 -0.338 0.000 2.556 60 A HA 0.574 4.894 4.320 0.000 0.000 0.294 60 A C -0.905 176.504 177.584 -0.291 0.000 1.091 60 A CA -0.666 51.146 52.037 -0.375 0.000 0.704 60 A CB 1.067 19.912 19.000 -0.257 0.000 1.300 60 A HN -0.120 nan 8.150 nan 0.000 0.406 61 F N 0.078 119.939 119.950 -0.149 0.000 2.406 61 F HA 0.392 4.919 4.527 -0.000 0.000 0.327 61 F C 1.385 177.024 175.800 -0.267 0.000 1.153 61 F CA -0.948 56.943 58.000 -0.182 0.000 1.218 61 F CB 0.466 39.367 39.000 -0.166 0.000 1.215 61 F HN 0.628 nan 8.300 nan 0.000 0.570 62 C N 2.306 121.539 119.300 -0.113 0.000 2.596 62 C HA 0.392 4.852 4.460 0.000 0.000 0.414 62 C C 1.389 176.069 174.990 -0.515 0.000 1.396 62 C CA 0.866 59.628 59.018 -0.427 0.000 1.698 62 C CB -1.212 26.120 27.740 -0.679 0.000 2.572 62 C HN 1.181 nan 8.230 nan 0.000 0.604 63 G N 4.063 112.517 108.800 -0.577 0.000 2.162 63 G HA2 -0.003 3.957 3.960 0.000 0.000 0.260 63 G HA3 -0.003 3.957 3.960 0.000 0.000 0.260 63 G C 0.221 174.941 174.900 -0.300 0.000 0.976 63 G CA 0.349 45.109 45.100 -0.567 0.000 0.655 63 G HN 1.741 nan 8.290 nan 0.000 0.533 64 A N -0.437 122.242 122.820 -0.235 0.000 2.322 64 A HA 0.765 5.085 4.320 0.000 0.000 0.269 64 A C 0.369 177.923 177.584 -0.049 0.000 1.094 64 A CA -0.091 51.895 52.037 -0.084 0.000 0.807 64 A CB 0.873 19.814 19.000 -0.099 0.000 1.047 64 A HN 1.446 nan 8.150 nan 0.000 0.487 65 L N 2.640 123.877 121.223 0.024 0.000 2.367 65 L HA 0.532 4.872 4.340 0.000 0.000 0.275 65 L C 0.130 176.979 176.870 -0.036 0.000 1.129 65 L CA 0.472 55.362 54.840 0.084 0.000 0.839 65 L CB 0.943 43.026 42.059 0.040 0.000 1.133 65 L HN 0.860 nan 8.230 nan 0.000 0.453 66 V N 3.289 123.195 119.914 -0.013 0.000 3.167 66 V HA 0.804 4.924 4.120 0.000 0.000 0.310 66 V C -0.580 175.478 176.094 -0.060 0.000 1.207 66 V CA -0.756 61.502 62.300 -0.070 0.000 1.059 66 V CB 1.973 33.753 31.823 -0.072 0.000 1.079 66 V HN 1.039 nan 8.190 nan 0.000 0.446 67 M N 0.045 119.587 119.600 -0.096 0.000 2.683 67 M HA 0.742 5.222 4.480 0.000 0.000 0.274 67 M C -1.520 174.730 176.300 -0.084 0.000 1.272 67 M CA -0.841 54.401 55.300 -0.097 0.000 0.833 67 M CB 2.564 35.073 32.600 -0.152 0.000 1.708 67 M HN 0.586 nan 8.290 nan 0.000 0.463 68 K N 1.221 121.578 120.400 -0.072 0.000 2.316 68 K HA 0.740 5.060 4.320 0.000 0.000 0.251 68 K C -1.591 174.978 176.600 -0.053 0.000 0.934 68 K CA -0.603 55.654 56.287 -0.051 0.000 0.802 68 K CB 2.877 35.356 32.500 -0.035 0.000 1.171 68 K HN 0.664 nan 8.250 nan 0.000 0.426 69 I N 2.512 123.063 120.570 -0.031 0.000 2.382 69 I HA 0.221 4.391 4.170 0.000 0.000 0.285 69 I C 0.835 176.961 176.117 0.014 0.000 1.007 69 I CA 0.059 61.355 61.300 -0.007 0.000 1.142 69 I CB 1.158 39.150 38.000 -0.014 0.000 1.289 69 I HN 0.979 nan 8.210 nan 0.000 0.453 70 G N 5.981 114.790 108.800 0.015 0.000 2.583 70 G HA2 -0.395 3.565 3.960 0.000 0.000 0.292 70 G HA3 -0.395 3.565 3.960 0.000 0.000 0.292 70 G C 0.487 175.390 174.900 0.005 0.000 1.203 70 G CA 0.622 45.731 45.100 0.015 0.000 0.987 70 G HN 0.695 nan 8.290 nan 0.000 0.554 71 N N 1.369 120.074 118.700 0.008 0.000 2.389 71 N HA 0.357 5.097 4.740 0.000 0.000 0.237 71 N C 1.072 176.585 175.510 0.006 0.000 1.148 71 N CA 1.065 54.118 53.050 0.005 0.000 0.854 71 N CB -0.333 38.158 38.487 0.005 0.000 1.115 71 N HN 0.959 nan 8.380 nan 0.000 0.492 72 S N -2.021 113.683 115.700 0.006 0.000 2.608 72 S HA 0.532 5.002 4.470 0.000 0.000 0.261 72 S C 1.035 175.637 174.600 0.004 0.000 1.314 72 S CA -0.409 57.795 58.200 0.007 0.000 0.992 72 S CB 0.795 63.999 63.200 0.006 0.000 0.935 72 S HN 0.217 nan 8.310 nan 0.000 0.564 73 G N 0.331 109.136 108.800 0.008 0.000 2.653 73 G HA2 0.451 4.411 3.960 0.000 0.000 0.265 73 G HA3 0.451 4.411 3.960 0.000 0.000 0.265 73 G C 0.215 175.113 174.900 -0.003 0.000 1.237 73 G CA -0.201 44.905 45.100 0.010 0.000 0.946 73 G HN 1.141 nan 8.290 nan 0.000 0.522 74 T N -2.080 112.470 114.554 -0.006 0.000 2.913 74 T HA 0.549 4.899 4.350 0.000 0.000 0.297 74 T C -0.045 174.621 174.700 -0.056 0.000 1.029 74 T CA -0.236 61.846 62.100 -0.031 0.000 1.104 74 T CB 0.885 69.738 68.868 -0.025 0.000 0.964 74 T HN 0.291 nan 8.240 nan 0.000 0.532 75 I N 3.368 123.888 120.570 -0.085 0.000 2.478 75 I HA 0.346 4.516 4.170 0.000 0.000 0.287 75 I C -2.576 173.444 176.117 -0.161 0.000 1.042 75 I CA -2.915 58.320 61.300 -0.108 0.000 1.067 75 I CB 2.594 40.529 38.000 -0.109 0.000 1.233 75 I HN 0.430 nan 8.210 nan 0.000 0.431 76 P HA 0.065 nan 4.420 nan 0.000 0.267 76 P C 0.357 177.517 177.300 -0.234 0.000 1.205 76 P CA 0.037 63.020 63.100 -0.194 0.000 0.765 76 P CB 1.125 32.705 31.700 -0.200 0.000 0.828 77 V N 1.896 121.680 119.914 -0.217 0.000 2.806 77 V HA -0.004 4.116 4.120 0.000 0.000 0.239 77 V C 1.086 177.063 176.094 -0.195 0.000 1.113 77 V CA 0.566 62.723 62.300 -0.239 0.000 1.137 77 V CB -0.857 30.843 31.823 -0.204 0.000 0.865 77 V HN 0.646 nan 8.190 nan 0.000 0.482 78 N N 0.583 119.177 118.700 -0.177 0.000 1.192 78 N HA -0.290 4.450 4.740 0.000 0.000 0.127 78 N C 1.485 176.873 175.510 -0.203 0.000 0.811 78 N CA 2.651 55.593 53.050 -0.179 0.000 0.897 78 N CB -1.367 37.029 38.487 -0.152 0.000 1.110 78 N HN 0.550 nan 8.380 nan 0.000 0.573 79 T N -1.816 112.636 114.554 -0.171 0.000 3.007 79 T HA 0.364 4.714 4.350 0.000 0.000 0.270 79 T C 1.049 175.676 174.700 -0.121 0.000 1.107 79 T CA 1.737 63.738 62.100 -0.165 0.000 1.118 79 T CB -0.265 68.529 68.868 -0.123 0.000 0.889 79 T HN 1.229 nan 8.240 nan 0.000 0.506 80 G N -0.022 108.712 108.800 -0.110 0.000 2.359 80 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 80 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 80 G C -2.247 172.603 174.900 -0.083 0.000 1.300 80 G CA -1.060 43.989 45.100 -0.085 0.000 0.888 80 G HN 0.378 nan 8.290 nan 0.000 0.541 81 L N -0.046 121.140 121.223 -0.062 0.000 2.381 81 L HA 0.635 4.975 4.340 0.000 0.000 0.274 81 L C -1.188 175.763 176.870 0.135 0.000 0.988 81 L CA -0.704 54.110 54.840 -0.044 0.000 0.824 81 L CB 2.249 44.128 42.059 -0.301 0.000 1.263 81 L HN 0.525 nan 8.230 nan 0.000 0.410 82 F N 4.148 124.134 119.950 0.060 0.000 2.332 82 F HA 0.443 4.970 4.527 0.000 0.000 0.368 82 F C 0.603 176.481 175.800 0.129 0.000 1.110 82 F CA -0.577 57.469 58.000 0.077 0.000 1.087 82 F CB 0.335 39.364 39.000 0.050 0.000 1.235 82 F HN 0.480 nan 8.300 nan 0.000 0.470 83 R N 3.396 123.693 120.500 -0.338 0.000 3.188 83 R HA -0.277 4.063 4.340 0.000 0.000 0.247 83 R C -1.348 174.987 176.300 0.059 0.000 0.918 83 R CA 0.659 56.626 56.100 -0.221 0.000 0.629 83 R CB -1.647 28.386 30.300 -0.445 0.000 1.087 83 R HN 0.695 nan 8.270 nan 0.000 0.462 84 W N 1.243 122.515 121.300 -0.047 0.000 2.390 84 W HA 0.485 5.145 4.660 -0.000 0.000 0.312 84 W C -0.382 176.159 176.519 0.037 0.000 1.123 84 W CA -0.552 56.791 57.345 -0.002 0.000 1.202 84 W CB 1.095 30.550 29.460 -0.008 0.000 1.251 84 W HN -0.006 nan 8.180 nan 0.000 0.511 85 V N 6.892 126.494 119.914 -0.520 0.000 2.513 85 V HA 0.646 4.766 4.120 0.000 0.000 0.299 85 V C 0.723 176.062 176.094 -1.258 0.000 1.035 85 V CA -1.009 60.968 62.300 -0.538 0.000 0.889 85 V CB 0.661 32.330 31.823 -0.257 0.000 0.988 85 V HN 0.810 nan 8.190 nan 0.000 0.440 90 V N -0.680 119.259 119.914 0.041 0.000 2.630 90 V HA 0.910 5.030 4.120 0.000 0.000 0.305 90 V C -0.342 175.844 176.094 0.154 0.000 1.046 90 V CA -0.318 62.018 62.300 0.059 0.000 0.934 90 V CB 1.836 33.669 31.823 0.017 0.000 1.003 90 V HN 0.245 nan 8.190 nan 0.000 0.451 91 Q N 2.655 122.544 119.800 0.147 0.000 2.702 91 Q HA 0.758 5.098 4.340 0.000 0.000 0.289 91 Q C -0.299 175.779 176.000 0.130 0.000 0.923 91 Q CA -0.490 55.440 55.803 0.211 0.000 0.787 91 Q CB 1.708 30.527 28.738 0.135 0.000 1.476 91 Q HN 2.218 nan 8.270 nan 0.000 0.402 92 G N -0.142 108.736 108.800 0.129 0.000 2.384 92 G HA2 0.389 4.349 3.960 0.000 0.000 0.668 92 G HA3 0.389 4.349 3.960 0.000 0.000 0.668 92 G C -0.981 173.962 174.900 0.071 0.000 1.280 92 G CA -0.365 44.779 45.100 0.073 0.000 0.992 92 G HN 1.234 nan 8.290 nan 0.000 0.512 93 A N -0.481 122.353 122.820 0.024 0.000 2.511 93 A HA 0.561 4.881 4.320 0.000 0.000 0.242 93 A C 0.752 178.319 177.584 -0.029 0.000 1.069 93 A CA 0.302 52.333 52.037 -0.010 0.000 0.763 93 A CB -0.163 18.815 19.000 -0.035 0.000 1.001 93 A HN 1.118 nan 8.150 nan 0.000 0.498 94 I N 2.210 122.741 120.570 -0.065 0.000 2.371 94 I HA 0.196 4.366 4.170 0.000 0.000 0.290 94 I C 0.204 176.213 176.117 -0.179 0.000 1.028 94 I CA 0.263 61.498 61.300 -0.109 0.000 1.345 94 I CB 1.137 39.064 38.000 -0.121 0.000 1.407 94 I HN 0.530 nan 8.210 nan 0.000 0.501 95 T N 7.543 122.016 114.554 -0.136 0.000 2.770 95 T HA 0.527 4.877 4.350 0.000 0.000 0.283 95 T C -0.141 174.493 174.700 -0.110 0.000 0.988 95 T CA -0.498 61.522 62.100 -0.132 0.000 0.957 95 T CB 0.950 69.770 68.868 -0.081 0.000 0.930 95 T HN 0.271 nan 8.240 nan 0.000 0.443 96 L N 4.497 125.655 121.223 -0.110 0.000 2.312 96 L HA 0.670 5.010 4.340 0.000 0.000 0.281 96 L C -0.535 176.359 176.870 0.039 0.000 1.070 96 L CA -0.698 54.123 54.840 -0.032 0.000 0.805 96 L CB 0.891 42.947 42.059 -0.004 0.000 1.174 96 L HN 0.538 nan 8.230 nan 0.000 0.434 97 I N 1.757 122.376 120.570 0.082 0.000 2.722 97 I HA 0.247 4.417 4.170 0.000 0.000 0.295 97 I C -0.956 175.304 176.117 0.239 0.000 1.161 97 I CA -0.664 60.722 61.300 0.144 0.000 1.032 97 I CB 1.936 39.992 38.000 0.094 0.000 1.244 97 I HN 0.298 nan 8.210 nan 0.000 0.421 98 Y N 4.197 124.616 120.300 0.198 0.000 2.442 98 Y HA 0.225 4.775 4.550 -0.000 0.000 0.330 98 Y C 0.456 176.486 175.900 0.216 0.000 1.129 98 Y CA 0.066 58.297 58.100 0.218 0.000 1.365 98 Y CB 0.578 39.149 38.460 0.185 0.000 1.233 98 Y HN 0.557 nan 8.280 nan 0.000 0.529 99 N N 5.054 123.580 118.700 -0.290 0.000 2.402 99 N HA 0.138 4.878 4.740 0.000 0.000 0.252 99 N C -1.423 173.881 175.510 -0.343 0.000 1.118 99 N CA 0.186 53.106 53.050 -0.216 0.000 0.945 99 N CB 0.074 38.431 38.487 -0.218 0.000 1.147 99 N HN 0.731 nan 8.380 nan 0.000 0.495 100 D N 1.111 121.386 120.400 -0.209 0.000 2.664 100 D HA 0.372 5.012 4.640 0.000 0.000 0.292 100 D C -1.095 175.122 176.300 -0.138 0.000 1.214 100 D CA -0.466 53.324 54.000 -0.350 0.000 0.932 100 D CB 1.665 42.001 40.800 -0.772 0.000 1.420 100 D HN 0.054 nan 8.370 nan 0.000 0.471 101 V N 2.145 121.998 119.914 -0.102 0.000 2.498 101 V HA 0.347 4.467 4.120 0.000 0.000 0.279 101 V C -1.976 174.217 176.094 0.165 0.000 1.048 101 V CA -1.358 60.966 62.300 0.041 0.000 0.967 101 V CB 1.019 32.859 31.823 0.028 0.000 0.988 101 V HN 0.465 nan 8.190 nan 0.000 0.473 102 P HA 0.098 nan 4.420 nan 0.000 0.263 102 P C 1.064 178.478 177.300 0.189 0.000 1.175 102 P CA 1.731 64.973 63.100 0.237 0.000 0.761 102 P CB 0.410 32.187 31.700 0.128 0.000 0.794 103 G N 2.145 111.066 108.800 0.201 0.000 2.253 103 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 103 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 103 G C 0.755 175.754 174.900 0.166 0.000 0.998 103 G CA 0.638 45.826 45.100 0.147 0.000 0.621 103 G HN 0.723 nan 8.290 nan 0.000 0.524 104 T N -3.025 111.653 114.554 0.208 0.000 3.129 104 T HA 0.446 4.796 4.350 0.000 0.000 0.267 104 T C 1.405 176.179 174.700 0.122 0.000 1.018 104 T CA 0.567 62.744 62.100 0.128 0.000 0.903 104 T CB -0.061 68.848 68.868 0.069 0.000 1.067 104 T HN 0.273 nan 8.240 nan 0.000 0.549 105 Y N 1.515 121.860 120.300 0.076 0.000 2.546 105 Y HA 0.346 4.896 4.550 0.000 0.000 0.287 105 Y C 2.491 178.416 175.900 0.041 0.000 1.158 105 Y CA 0.059 58.205 58.100 0.077 0.000 1.307 105 Y CB -0.429 38.072 38.460 0.069 0.000 1.036 105 Y HN 0.423 nan 8.280 nan 0.000 0.532 106 G N 1.005 109.909 108.800 0.174 0.000 2.442 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 106 G C 1.367 176.303 174.900 0.060 0.000 1.141 106 G CA 1.213 46.373 45.100 0.099 0.000 0.763 106 G HN 0.476 nan 8.290 nan 0.000 0.554 107 N N 0.550 119.281 118.700 0.052 0.000 2.276 107 N HA 0.061 4.801 4.740 0.000 0.000 0.212 107 N C -0.281 175.230 175.510 0.000 0.000 1.127 107 N CA -0.391 52.672 53.050 0.022 0.000 0.834 107 N CB -0.301 38.199 38.487 0.021 0.000 1.014 107 N HN 0.041 nan 8.380 nan 0.000 0.491 108 N N 0.458 119.158 118.700 -0.000 0.000 2.524 108 N HA 0.319 5.059 4.740 0.000 0.000 0.283 108 N C -0.394 175.061 175.510 -0.090 0.000 1.142 108 N CA -0.298 52.718 53.050 -0.058 0.000 0.984 108 N CB 1.550 39.976 38.487 -0.102 0.000 1.155 108 N HN 0.393 nan 8.380 nan 0.000 0.467 109 S N -0.943 114.681 115.700 -0.127 0.000 2.588 109 S HA 0.883 5.353 4.470 0.000 0.000 0.275 109 S C 0.123 174.636 174.600 -0.145 0.000 1.130 109 S CA -0.083 58.052 58.200 -0.109 0.000 0.855 109 S CB 1.581 64.746 63.200 -0.058 0.000 1.116 109 S HN 0.956 nan 8.310 nan 0.000 0.472 110 G N 0.744 109.478 108.800 -0.110 0.000 2.760 110 G HA2 0.343 4.303 3.960 0.000 0.000 0.246 110 G HA3 0.343 4.303 3.960 0.000 0.000 0.246 110 G C -0.254 174.528 174.900 -0.197 0.000 1.359 110 G CA 0.081 45.121 45.100 -0.100 0.000 0.861 110 G HN 2.455 nan 8.290 nan 0.000 0.541 111 S N -1.536 114.058 115.700 -0.177 0.000 2.615 111 S HA 0.823 5.293 4.470 0.000 0.000 0.269 111 S C -1.302 173.201 174.600 -0.162 0.000 1.161 111 S CA -0.851 57.216 58.200 -0.222 0.000 0.817 111 S CB 1.941 65.099 63.200 -0.071 0.000 1.131 111 S HN 1.449 nan 8.310 nan 0.000 0.467 112 F N 1.257 121.261 119.950 0.090 0.000 2.458 112 F HA 0.637 5.164 4.527 -0.000 0.000 0.336 112 F C 0.684 176.522 175.800 0.063 0.000 1.114 112 F CA -0.926 57.117 58.000 0.072 0.000 0.987 112 F CB 1.999 41.056 39.000 0.095 0.000 1.130 112 F HN 0.597 nan 8.300 nan 0.000 0.458 113 S N 2.192 118.026 115.700 0.223 0.000 2.499 113 S HA 0.597 5.067 4.470 0.000 0.000 0.275 113 S C -0.390 174.280 174.600 0.116 0.000 1.257 113 S CA -0.518 57.751 58.200 0.115 0.000 1.050 113 S CB 0.721 63.952 63.200 0.052 0.000 0.937 113 S HN 0.340 nan 8.310 nan 0.000 0.490 114 V N 4.247 124.233 119.914 0.120 0.000 2.638 114 V HA 0.424 4.544 4.120 0.000 0.000 0.306 114 V C -0.586 175.594 176.094 0.143 0.000 1.052 114 V CA -1.031 61.375 62.300 0.176 0.000 0.885 114 V CB 2.128 34.146 31.823 0.324 0.000 0.999 114 V HN 0.775 nan 8.190 nan 0.000 0.424 115 N N 3.476 122.252 118.700 0.126 0.000 2.372 115 N HA 0.763 5.503 4.740 0.000 0.000 0.291 115 N C -1.169 174.458 175.510 0.195 0.000 1.024 115 N CA -0.478 52.648 53.050 0.128 0.000 0.873 115 N CB 1.931 40.453 38.487 0.057 0.000 1.206 115 N HN 0.600 nan 8.380 nan 0.000 0.486 116 I N 0.718 121.453 120.570 0.274 0.000 2.498 116 I HA 0.639 4.809 4.170 0.000 0.000 0.290 116 I C 0.265 176.483 176.117 0.168 0.000 1.032 116 I CA -0.863 60.559 61.300 0.203 0.000 1.073 116 I CB 2.124 40.244 38.000 0.200 0.000 1.251 116 I HN 0.482 nan 8.210 nan 0.000 0.426 117 G N 4.315 113.183 108.800 0.112 0.000 2.563 117 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 117 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 117 G C -1.286 173.658 174.900 0.073 0.000 1.301 117 G CA -0.729 44.423 45.100 0.087 0.000 0.965 117 G HN 0.462 nan 8.290 nan 0.000 0.480 118 K N 1.271 121.705 120.400 0.057 0.000 2.234 118 K HA 0.305 4.625 4.320 0.000 0.000 0.282 118 K C -0.726 175.882 176.600 0.013 0.000 1.039 118 K CA -0.563 55.748 56.287 0.039 0.000 0.928 118 K CB 1.297 33.809 32.500 0.019 0.000 1.039 118 K HN 0.428 nan 8.250 nan 0.000 0.470 119 D N 1.864 122.264 120.400 -0.001 0.000 2.437 119 D HA 0.084 4.724 4.640 0.000 0.000 0.259 119 D C 0.105 176.388 176.300 -0.027 0.000 1.118 119 D CA -0.445 53.539 54.000 -0.028 0.000 1.017 119 D CB 0.848 41.609 40.800 -0.064 0.000 1.120 119 D HN 0.329 nan 8.370 nan 0.000 0.541 120 Q N 0.003 119.783 119.800 -0.032 0.000 2.349 120 Q HA 0.253 4.593 4.340 0.000 0.000 0.287 120 Q C -0.031 175.950 176.000 -0.031 0.000 1.044 120 Q CA 0.566 56.352 55.803 -0.027 0.000 0.918 120 Q CB 0.615 29.339 28.738 -0.023 0.000 1.242 120 Q HN 0.496 nan 8.270 nan 0.000 0.405 121 S N 0.000 115.682 115.700 -0.030 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 121 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517