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 3kh3_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.623 177.584 0.064 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.030 19.000 0.051 0.000 0.831 3 T N 2.179 116.771 114.554 0.062 0.000 2.934 3 T HA 0.313 4.663 4.350 -0.000 0.000 0.306 3 T C 0.105 174.861 174.700 0.094 0.000 1.042 3 T CA 0.443 62.581 62.100 0.063 0.000 1.145 3 T CB 0.348 69.246 68.868 0.049 0.000 0.982 3 T HN 0.580 nan 8.240 nan 0.000 0.544 4 K N 0.830 121.283 120.400 0.089 0.000 2.426 4 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 4 K C -0.719 175.934 176.600 0.087 0.000 0.941 4 K CA -0.929 55.432 56.287 0.123 0.000 0.808 4 K CB 2.542 35.118 32.500 0.127 0.000 1.265 4 K HN 0.701 nan 8.250 nan 0.000 0.432 5 A N 1.217 124.111 122.820 0.123 0.000 2.527 5 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 5 A C -1.596 176.085 177.584 0.161 0.000 1.117 5 A CA -0.723 51.356 52.037 0.069 0.000 0.723 5 A CB 2.026 20.966 19.000 -0.100 0.000 1.313 5 A HN 0.400 nan 8.150 nan 0.000 0.411 6 V N -0.909 119.070 119.914 0.109 0.000 3.147 6 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 6 V C -1.510 174.647 176.094 0.105 0.000 1.209 6 V CA -0.168 62.196 62.300 0.107 0.000 1.023 6 V CB 1.964 33.789 31.823 0.003 0.000 1.059 6 V HN 1.797 nan 8.190 nan 0.000 0.435 7 C N 4.629 123.994 119.300 0.108 0.000 2.752 7 C HA 0.713 5.173 4.460 -0.000 0.000 0.360 7 C C -0.991 174.021 174.990 0.037 0.000 1.081 7 C CA -0.369 58.700 59.018 0.086 0.000 1.272 7 C CB 0.769 28.614 27.740 0.175 0.000 1.754 7 C HN 0.796 nan 8.230 nan 0.000 0.483 8 V N 7.516 127.439 119.914 0.014 0.000 2.353 8 V HA 0.294 4.413 4.120 -0.000 0.000 0.264 8 V C 0.283 176.381 176.094 0.006 0.000 1.049 8 V CA -0.047 62.253 62.300 0.000 0.000 0.896 8 V CB 0.931 32.748 31.823 -0.009 0.000 1.025 8 V HN 0.760 nan 8.190 nan 0.000 0.475 9 L N 6.648 127.877 121.223 0.010 0.000 2.360 9 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 9 L C 0.375 177.241 176.870 -0.008 0.000 1.121 9 L CA 0.400 55.247 54.840 0.012 0.000 0.845 9 L CB 0.301 42.378 42.059 0.030 0.000 1.143 9 L HN 0.568 nan 8.230 nan 0.000 0.452 10 K N 1.864 122.255 120.400 -0.014 0.000 2.536 10 K HA 0.823 5.143 4.320 -0.000 0.000 0.269 10 K C -0.557 176.026 176.600 -0.027 0.000 0.965 10 K CA -0.831 55.444 56.287 -0.021 0.000 0.860 10 K CB 2.735 35.224 32.500 -0.019 0.000 1.423 10 K HN 0.685 nan 8.250 nan 0.000 0.438 11 G N -0.117 108.666 108.800 -0.029 0.000 2.606 11 G HA2 0.114 4.073 3.960 -0.000 0.000 0.300 11 G HA3 0.114 4.073 3.960 -0.000 0.000 0.300 11 G C -0.449 174.435 174.900 -0.027 0.000 1.360 11 G CA -0.442 44.638 45.100 -0.032 0.000 0.783 11 G HN 0.502 nan 8.290 nan 0.000 0.484 12 D N -0.420 119.964 120.400 -0.026 0.000 2.178 12 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 12 D C 1.617 177.906 176.300 -0.018 0.000 0.980 12 D CA 1.695 55.683 54.000 -0.020 0.000 0.842 12 D CB 0.098 40.887 40.800 -0.018 0.000 0.948 12 D HN 0.462 nan 8.370 nan 0.000 0.472 13 G N 0.238 109.026 108.800 -0.020 0.000 2.857 13 G HA2 0.286 4.245 3.960 -0.000 0.000 0.217 13 G HA3 0.286 4.245 3.960 -0.000 0.000 0.217 13 G C -1.747 173.140 174.900 -0.021 0.000 1.357 13 G CA -0.452 44.637 45.100 -0.018 0.000 1.033 13 G HN -0.073 nan 8.290 nan 0.000 0.571 14 P HA 0.068 nan 4.420 nan 0.000 0.236 14 P C 0.427 177.708 177.300 -0.032 0.000 1.177 14 P CA 0.093 63.179 63.100 -0.023 0.000 0.773 14 P CB 0.091 31.780 31.700 -0.018 0.000 0.878 15 V N 2.841 122.730 119.914 -0.042 0.000 2.485 15 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 15 V C 0.613 176.678 176.094 -0.047 0.000 1.022 15 V CA 0.541 62.806 62.300 -0.058 0.000 1.067 15 V CB -0.663 31.113 31.823 -0.079 0.000 0.967 15 V HN 0.343 nan 8.190 nan 0.000 0.479 16 Q N 3.943 123.714 119.800 -0.047 0.000 2.522 16 Q HA 0.864 5.203 4.340 -0.000 0.000 0.285 16 Q C -0.518 175.458 176.000 -0.040 0.000 0.982 16 Q CA -0.774 55.007 55.803 -0.037 0.000 0.805 16 Q CB 2.645 31.366 28.738 -0.029 0.000 1.457 16 Q HN 0.836 nan 8.270 nan 0.000 0.394 17 G N 0.315 109.096 108.800 -0.033 0.000 2.356 17 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 17 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 17 G C -1.900 172.979 174.900 -0.035 0.000 1.423 17 G CA -0.848 44.228 45.100 -0.039 0.000 0.806 17 G HN 0.553 nan 8.290 nan 0.000 0.527 18 I N 0.827 121.364 120.570 -0.055 0.000 2.466 18 I HA 0.454 4.623 4.170 -0.000 0.000 0.289 18 I C -0.825 175.217 176.117 -0.126 0.000 1.026 18 I CA -0.889 60.367 61.300 -0.073 0.000 1.078 18 I CB 1.898 39.849 38.000 -0.082 0.000 1.249 18 I HN 0.188 nan 8.210 nan 0.000 0.429 19 I N 5.432 125.925 120.570 -0.129 0.000 2.436 19 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 19 I C -0.450 175.436 176.117 -0.385 0.000 1.010 19 I CA -0.652 60.499 61.300 -0.249 0.000 1.098 19 I CB 1.705 39.637 38.000 -0.113 0.000 1.266 19 I HN 0.555 nan 8.210 nan 0.000 0.434 20 N N 5.294 123.543 118.700 -0.752 0.000 2.492 20 N HA 0.657 5.397 4.740 -0.000 0.000 0.289 20 N C -1.220 173.807 175.510 -0.806 0.000 1.133 20 N CA -0.267 52.264 53.050 -0.866 0.000 0.961 20 N CB 1.425 38.851 38.487 -1.769 0.000 1.186 20 N HN 0.228 nan 8.380 nan 0.000 0.493 21 F N 0.095 119.901 119.950 -0.241 0.000 2.546 21 F HA 0.464 4.991 4.527 -0.000 0.000 0.320 21 F C 0.046 175.944 175.800 0.163 0.000 1.076 21 F CA -0.717 57.295 58.000 0.020 0.000 0.928 21 F CB 1.962 40.972 39.000 0.017 0.000 1.189 21 F HN 0.348 nan 8.300 nan 0.000 0.465 22 E N 2.170 122.638 120.200 0.446 0.000 2.334 22 E HA 0.151 4.501 4.350 -0.000 0.000 0.280 22 E C -1.749 174.995 176.600 0.240 0.000 0.899 22 E CA -0.545 56.066 56.400 0.351 0.000 0.813 22 E CB 1.348 31.307 29.700 0.432 0.000 1.318 22 E HN 0.717 nan 8.360 nan 0.000 0.399 23 Q N 4.971 124.879 119.800 0.180 0.000 2.400 23 Q HA 0.267 4.607 4.340 -0.000 0.000 0.255 23 Q C 0.281 176.338 176.000 0.094 0.000 1.008 23 Q CA -0.398 55.483 55.803 0.129 0.000 0.841 23 Q CB 0.993 29.799 28.738 0.113 0.000 1.220 23 Q HN 0.519 nan 8.270 nan 0.000 0.474 24 K N 2.191 122.637 120.400 0.077 0.000 2.097 24 K HA -0.037 4.282 4.320 -0.000 0.000 0.205 24 K C -0.264 176.362 176.600 0.044 0.000 1.050 24 K CA 1.098 57.418 56.287 0.055 0.000 0.938 24 K CB 0.358 32.882 32.500 0.040 0.000 0.718 24 K HN 0.599 nan 8.250 nan 0.000 0.442 25 E N -0.448 119.778 120.200 0.043 0.000 2.292 25 E HA 0.076 4.425 4.350 -0.000 0.000 0.272 25 E C 0.294 176.914 176.600 0.033 0.000 0.881 25 E CA -0.240 56.179 56.400 0.033 0.000 0.754 25 E CB 1.994 31.709 29.700 0.026 0.000 1.201 25 E HN -0.000 nan 8.360 nan 0.000 0.425 26 S N 2.379 118.094 115.700 0.026 0.000 2.392 26 S HA -0.278 4.192 4.470 -0.000 0.000 0.232 26 S C 1.339 175.949 174.600 0.017 0.000 1.041 26 S CA 1.894 60.107 58.200 0.022 0.000 1.026 26 S CB -0.375 62.833 63.200 0.013 0.000 0.845 26 S HN 0.702 nan 8.310 nan 0.000 0.465 27 N N 2.461 121.169 118.700 0.013 0.000 2.398 27 N HA 0.188 4.927 4.740 -0.000 0.000 0.188 27 N C 0.599 176.120 175.510 0.018 0.000 1.122 27 N CA 0.578 53.632 53.050 0.007 0.000 0.866 27 N CB -0.404 38.084 38.487 0.002 0.000 0.970 27 N HN 0.508 nan 8.380 nan 0.000 0.462 28 G N 0.860 109.678 108.800 0.031 0.000 2.613 28 G HA2 0.547 4.506 3.960 -0.000 0.000 0.303 28 G HA3 0.547 4.506 3.960 -0.000 0.000 0.303 28 G C -2.779 172.155 174.900 0.057 0.000 1.312 28 G CA -1.292 43.832 45.100 0.039 0.000 1.036 28 G HN 0.087 nan 8.290 nan 0.000 0.513 29 P HA 0.375 nan 4.420 nan 0.000 0.279 29 P C -0.819 176.543 177.300 0.102 0.000 1.252 29 P CA -0.421 62.727 63.100 0.079 0.000 0.811 29 P CB 1.812 33.551 31.700 0.066 0.000 1.035 30 V N 2.631 122.624 119.914 0.132 0.000 2.347 30 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 30 V C 0.702 176.909 176.094 0.189 0.000 1.021 30 V CA -0.612 61.797 62.300 0.182 0.000 0.847 30 V CB 0.796 32.759 31.823 0.234 0.000 0.990 30 V HN 0.437 nan 8.190 nan 0.000 0.444 31 K N 3.559 124.076 120.400 0.195 0.000 2.322 31 K HA 0.507 4.827 4.320 -0.000 0.000 0.283 31 K C -0.813 175.956 176.600 0.283 0.000 1.042 31 K CA -0.271 56.139 56.287 0.204 0.000 0.958 31 K CB 1.515 34.103 32.500 0.148 0.000 0.984 31 K HN 0.455 nan 8.250 nan 0.000 0.473 32 V N 4.341 124.378 119.914 0.204 0.000 2.444 32 V HA 0.487 4.607 4.120 -0.000 0.000 0.294 32 V C -0.825 175.380 176.094 0.185 0.000 1.022 32 V CA -0.819 61.489 62.300 0.014 0.000 0.850 32 V CB 0.439 32.208 31.823 -0.091 0.000 0.992 32 V HN 0.935 nan 8.190 nan 0.000 0.426 33 W N 3.793 124.982 121.300 -0.185 0.000 3.118 33 W HA 0.935 5.595 4.660 -0.000 0.000 0.328 33 W C -0.180 176.272 176.519 -0.113 0.000 1.239 33 W CA -0.075 57.201 57.345 -0.115 0.000 1.176 33 W CB 1.448 30.867 29.460 -0.070 0.000 1.433 33 W HN 0.987 nan 8.180 nan 0.000 0.562 34 G N 0.388 109.131 108.800 -0.094 0.000 2.344 34 G HA2 0.422 4.382 3.960 -0.000 0.000 0.282 34 G HA3 0.422 4.382 3.960 -0.000 0.000 0.282 34 G C -1.704 173.155 174.900 -0.068 0.000 1.281 34 G CA -0.320 44.664 45.100 -0.193 0.000 0.877 34 G HN 1.048 nan 8.290 nan 0.000 0.494 35 S N -0.410 115.239 115.700 -0.085 0.000 2.736 35 S HA 0.683 5.152 4.470 -0.000 0.000 0.285 35 S C -0.604 173.950 174.600 -0.077 0.000 1.163 35 S CA -0.630 57.532 58.200 -0.063 0.000 1.025 35 S CB 0.313 63.495 63.200 -0.030 0.000 1.030 35 S HN 0.617 nan 8.310 nan 0.000 0.486 36 I N 4.981 125.493 120.570 -0.097 0.000 2.460 36 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 36 I C -0.031 176.036 176.117 -0.084 0.000 0.989 36 I CA -0.762 60.481 61.300 -0.096 0.000 1.173 36 I CB 1.831 39.751 38.000 -0.133 0.000 1.338 36 I HN 0.606 nan 8.210 nan 0.000 0.456 37 K N 2.321 122.678 120.400 -0.071 0.000 2.466 37 K HA 0.795 5.115 4.320 -0.000 0.000 0.260 37 K C 0.295 176.858 176.600 -0.062 0.000 1.011 37 K CA -0.643 55.609 56.287 -0.059 0.000 0.871 37 K CB 1.829 34.305 32.500 -0.040 0.000 1.404 37 K HN 0.712 nan 8.250 nan 0.000 0.450 38 G N 0.211 108.982 108.800 -0.048 0.000 2.136 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 38 G C -0.437 174.429 174.900 -0.057 0.000 0.989 38 G CA 0.226 45.300 45.100 -0.043 0.000 0.682 38 G HN 0.339 nan 8.290 nan 0.000 0.522 39 L N 1.276 122.455 121.223 -0.073 0.000 2.334 39 L HA 0.571 4.910 4.340 -0.000 0.000 0.277 39 L C 1.485 178.372 176.870 0.028 0.000 1.075 39 L CA -0.193 54.578 54.840 -0.115 0.000 0.804 39 L CB 1.470 43.389 42.059 -0.233 0.000 1.174 39 L HN 0.347 nan 8.230 nan 0.000 0.438 40 T N 0.296 114.928 114.554 0.130 0.000 2.888 40 T HA 0.028 4.378 4.350 -0.000 0.000 0.301 40 T C 0.183 175.026 174.700 0.239 0.000 1.001 40 T CA -0.545 61.667 62.100 0.186 0.000 1.147 40 T CB 0.556 69.538 68.868 0.190 0.000 0.931 40 T HN 0.672 nan 8.240 nan 0.000 0.541 41 E N 2.482 122.748 120.200 0.110 0.000 2.502 41 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 41 E C 0.808 177.431 176.600 0.039 0.000 0.974 41 E CA 0.795 57.239 56.400 0.073 0.000 0.936 41 E CB -0.446 29.275 29.700 0.035 0.000 0.926 41 E HN 1.178 nan 8.360 nan 0.000 0.459 42 G N 2.472 111.287 108.800 0.025 0.000 2.352 42 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.324 42 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.324 42 G C -1.062 173.784 174.900 -0.090 0.000 1.249 42 G CA -0.514 44.559 45.100 -0.044 0.000 1.053 42 G HN 0.557 nan 8.290 nan 0.000 0.492 43 L N 1.581 122.710 121.223 -0.157 0.000 2.397 43 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 43 L C 0.447 177.111 176.870 -0.343 0.000 1.148 43 L CA -0.151 54.606 54.840 -0.138 0.000 0.825 43 L CB 0.894 42.910 42.059 -0.072 0.000 1.117 43 L HN 0.585 nan 8.230 nan 0.000 0.456 44 H N 1.343 120.427 119.070 0.023 0.000 2.759 44 H HA 0.302 4.858 4.556 -0.000 0.000 0.354 44 H C -0.079 175.294 175.328 0.075 0.000 1.074 44 H CA -0.724 55.360 56.048 0.059 0.000 1.226 44 H CB 1.885 31.670 29.762 0.039 0.000 1.648 44 H HN 0.730 nan 8.280 nan 0.000 0.529 45 G N 1.265 110.210 108.800 0.241 0.000 2.491 45 G HA2 0.226 4.186 3.960 -0.000 0.000 0.238 45 G HA3 0.226 4.186 3.960 -0.000 0.000 0.238 45 G C -1.003 173.916 174.900 0.032 0.000 1.277 45 G CA 0.174 45.338 45.100 0.107 0.000 0.851 45 G HN 0.375 nan 8.290 nan 0.000 0.573 46 F N 2.368 121.862 119.950 -0.761 0.000 3.164 46 F HA 0.395 4.922 4.527 -0.000 0.000 0.375 46 F C -0.813 174.638 175.800 -0.581 0.000 1.257 46 F CA -1.003 56.735 58.000 -0.436 0.000 1.171 46 F CB 0.709 39.610 39.000 -0.165 0.000 1.588 46 F HN 0.627 nan 8.300 nan 0.000 0.604 47 H N 2.437 121.428 119.070 -0.132 0.000 2.821 47 H HA 0.693 5.249 4.556 -0.000 0.000 0.373 47 H C -1.148 174.097 175.328 -0.138 0.000 1.165 47 H CA -1.336 54.580 56.048 -0.220 0.000 1.154 47 H CB 2.162 31.653 29.762 -0.453 0.000 1.765 47 H HN 0.150 nan 8.280 nan 0.000 0.549 48 V N 3.259 123.170 119.914 -0.004 0.000 2.385 48 V HA 0.101 4.221 4.120 -0.000 0.000 0.269 48 V C 0.216 176.343 176.094 0.055 0.000 1.043 48 V CA -0.309 62.014 62.300 0.037 0.000 0.906 48 V CB -0.087 31.751 31.823 0.025 0.000 0.995 48 V HN 0.741 nan 8.190 nan 0.000 0.467 49 H N 2.707 121.745 119.070 -0.054 0.000 2.495 49 H HA 0.219 4.775 4.556 -0.000 0.000 0.350 49 H C 0.892 176.133 175.328 -0.145 0.000 1.202 49 H CA -0.391 55.627 56.048 -0.050 0.000 1.322 49 H CB 2.073 31.825 29.762 -0.016 0.000 1.544 49 H HN 0.716 nan 8.280 nan 0.000 0.565 50 E N 1.372 121.498 120.200 -0.123 0.000 2.017 50 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 50 E C -0.384 175.922 176.600 -0.491 0.000 0.997 50 E CA 1.108 57.245 56.400 -0.439 0.000 0.804 50 E CB 0.194 29.378 29.700 -0.859 0.000 0.757 50 E HN 0.241 nan 8.360 nan 0.000 0.448 51 F N -0.565 119.385 119.950 0.001 0.000 2.404 51 F HA 0.391 4.917 4.527 -0.000 0.000 0.339 51 F C 1.109 176.880 175.800 -0.049 0.000 1.105 51 F CA -0.668 57.313 58.000 -0.032 0.000 1.087 51 F CB 1.577 40.575 39.000 -0.004 0.000 1.143 51 F HN -0.070 nan 8.300 nan 0.000 0.491 52 G N 1.105 109.983 108.800 0.131 0.000 3.452 52 G HA2 0.003 3.963 3.960 -0.000 0.000 0.258 52 G HA3 0.003 3.963 3.960 -0.000 0.000 0.258 52 G C -0.470 174.456 174.900 0.044 0.000 1.305 52 G CA -0.130 44.995 45.100 0.042 0.000 1.514 52 G HN 0.507 nan 8.290 nan 0.000 0.593 53 D N 0.086 120.534 120.400 0.080 0.000 2.280 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.236 53 D C 0.135 176.445 176.300 0.017 0.000 1.082 53 D CA -0.527 53.491 54.000 0.029 0.000 0.834 53 D CB 1.211 42.014 40.800 0.006 0.000 1.100 53 D HN 0.038 nan 8.370 nan 0.000 0.486 54 N N 1.652 120.350 118.700 -0.004 0.000 2.200 54 N HA 0.070 4.810 4.740 -0.000 0.000 0.224 54 N C 1.108 176.609 175.510 -0.015 0.000 1.179 54 N CA -0.078 52.966 53.050 -0.011 0.000 0.877 54 N CB 0.639 39.117 38.487 -0.015 0.000 1.072 54 N HN 0.241 nan 8.380 nan 0.000 0.519 55 T N -0.039 114.504 114.554 -0.018 0.000 2.536 55 T HA -0.207 4.143 4.350 -0.000 0.000 0.263 55 T C 1.114 175.803 174.700 -0.017 0.000 1.115 55 T CA 1.815 63.902 62.100 -0.021 0.000 1.180 55 T CB -0.284 68.566 68.868 -0.030 0.000 0.864 55 T HN 0.343 nan 8.240 nan 0.000 0.419 56 A N 0.922 123.733 122.820 -0.015 0.000 3.282 56 A HA 0.619 4.939 4.320 -0.000 0.000 0.287 56 A C 1.123 178.700 177.584 -0.012 0.000 1.366 56 A CA 0.357 52.387 52.037 -0.012 0.000 1.069 56 A CB -1.088 17.907 19.000 -0.009 0.000 1.109 56 A HN 0.909 nan 8.150 nan 0.000 0.638 57 G N -0.850 107.941 108.800 -0.016 0.000 2.525 57 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 57 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 57 G C 1.006 175.890 174.900 -0.027 0.000 1.238 57 G CA -0.097 44.990 45.100 -0.022 0.000 0.926 57 G HN 0.757 nan 8.290 nan 0.000 0.574 58 c N 0.504 119.078 118.600 -0.043 0.000 2.446 58 c HA 0.120 4.689 4.570 -0.000 0.000 0.279 58 c C 3.183 177.238 174.090 -0.058 0.000 1.366 58 c CA 2.027 58.314 56.329 -0.070 0.000 1.763 58 c CB -1.546 40.900 42.510 -0.107 0.000 1.929 58 c HN 0.852 nan 8.230 nan 0.000 0.509 59 T N 1.031 115.569 114.554 -0.026 0.000 2.803 59 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 59 T C 1.870 176.595 174.700 0.042 0.000 1.052 59 T CA 1.859 63.964 62.100 0.008 0.000 1.136 59 T CB -0.305 68.571 68.868 0.014 0.000 0.864 59 T HN 0.608 nan 8.240 nan 0.000 0.467 60 S N 1.716 117.435 115.700 0.031 0.000 2.419 60 S HA 0.011 4.480 4.470 -0.000 0.000 0.233 60 S C 2.497 177.178 174.600 0.135 0.000 1.016 60 S CA 0.699 58.930 58.200 0.052 0.000 0.974 60 S CB -0.480 62.728 63.200 0.014 0.000 0.786 60 S HN 0.632 nan 8.310 nan 0.000 0.492 61 A N 1.279 124.167 122.820 0.114 0.000 2.186 61 A HA 0.368 4.688 4.320 -0.000 0.000 0.219 61 A C 1.518 179.284 177.584 0.304 0.000 1.159 61 A CA 1.064 53.202 52.037 0.167 0.000 0.680 61 A CB -1.253 17.742 19.000 -0.008 0.000 0.787 61 A HN 0.895 nan 8.150 nan 0.000 0.467 62 G N -1.038 107.953 108.800 0.318 0.000 2.645 62 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.239 62 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.239 62 G C -2.301 172.785 174.900 0.309 0.000 1.331 62 G CA -0.127 45.175 45.100 0.337 0.000 0.890 62 G HN 0.547 nan 8.290 nan 0.000 0.572 63 P HA 0.247 nan 4.420 nan 0.000 0.293 63 P C -0.056 177.209 177.300 -0.060 0.000 1.304 63 P CA -0.497 62.664 63.100 0.101 0.000 0.767 63 P CB 0.273 31.958 31.700 -0.025 0.000 1.247 64 H N -0.866 117.941 119.070 -0.437 0.000 3.001 64 H HA -0.034 4.521 4.556 -0.000 0.000 0.334 64 H C -0.003 175.141 175.328 -0.308 0.000 1.034 64 H CA -0.288 55.461 56.048 -0.498 0.000 1.420 64 H CB -0.055 29.492 29.762 -0.359 0.000 1.405 64 H HN 0.279 nan 8.280 nan 0.000 0.593 65 F N 4.093 123.890 119.950 -0.254 0.000 2.557 65 F HA -0.018 4.508 4.527 -0.000 0.000 0.384 65 F C 0.219 175.897 175.800 -0.204 0.000 1.057 65 F CA -0.443 57.423 58.000 -0.224 0.000 1.169 65 F CB -0.123 38.776 39.000 -0.168 0.000 1.070 65 F HN 0.460 nan 8.300 nan 0.000 0.554 66 N N 8.051 126.439 118.700 -0.519 0.000 2.697 66 N HA 0.303 5.043 4.740 -0.000 0.000 0.253 66 N C -2.220 173.030 175.510 -0.433 0.000 1.604 66 N CA -1.402 51.342 53.050 -0.509 0.000 0.772 66 N CB 0.674 38.858 38.487 -0.504 0.000 1.267 66 N HN 0.268 nan 8.380 nan 0.000 0.510 67 P HA 0.053 nan 4.420 nan 0.000 0.227 67 P C 0.790 177.975 177.300 -0.191 0.000 1.161 67 P CA 0.502 63.404 63.100 -0.330 0.000 0.788 67 P CB 0.650 32.129 31.700 -0.367 0.000 0.822 68 L N -0.456 120.639 121.223 -0.213 0.000 2.629 68 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 68 L C 0.264 177.089 176.870 -0.076 0.000 1.151 68 L CA -0.054 54.721 54.840 -0.108 0.000 0.924 68 L CB -0.765 41.238 42.059 -0.094 0.000 1.137 68 L HN -0.125 nan 8.230 nan 0.000 0.457 69 S N 0.532 116.178 115.700 -0.090 0.000 3.682 69 S HA -0.147 4.322 4.470 -0.000 0.000 0.354 69 S C 0.466 175.057 174.600 -0.015 0.000 1.034 69 S CA 0.619 58.787 58.200 -0.053 0.000 1.084 69 S CB -1.270 61.909 63.200 -0.036 0.000 0.903 69 S HN 0.466 nan 8.310 nan 0.000 0.470 70 R N 0.809 121.319 120.500 0.018 0.000 2.705 70 R HA 0.543 4.883 4.340 -0.000 0.000 0.246 70 R C 0.470 176.842 176.300 0.119 0.000 1.142 70 R CA -0.832 55.294 56.100 0.043 0.000 1.114 70 R CB 0.436 30.740 30.300 0.007 0.000 1.256 70 R HN 0.127 nan 8.270 nan 0.000 0.536 71 K N 0.983 121.386 120.400 0.005 0.000 2.098 71 K HA 0.155 4.475 4.320 -0.000 0.000 0.257 71 K C 0.092 176.452 176.600 -0.399 0.000 0.999 71 K CA -0.620 55.632 56.287 -0.058 0.000 0.924 71 K CB 0.585 33.047 32.500 -0.064 0.000 1.028 71 K HN 0.493 nan 8.250 nan 0.000 0.466 72 H N -0.620 118.060 119.070 -0.649 0.000 2.852 72 H HA 0.294 4.850 4.556 -0.000 0.000 0.362 72 H C 0.209 175.291 175.328 -0.410 0.000 1.122 72 H CA 1.489 57.011 56.048 -0.876 0.000 1.419 72 H CB 0.539 29.990 29.762 -0.518 0.000 1.401 72 H HN 0.743 nan 8.280 nan 0.000 0.609 73 G N 1.122 109.285 108.800 -1.061 0.000 2.548 73 G HA2 0.458 4.418 3.960 -0.000 0.000 0.301 73 G HA3 0.458 4.418 3.960 -0.000 0.000 0.301 73 G C -0.525 174.057 174.900 -0.530 0.000 1.349 73 G CA -0.466 44.272 45.100 -0.604 0.000 0.792 73 G HN 0.868 nan 8.290 nan 0.000 0.481 74 G N -0.540 108.117 108.800 -0.238 0.000 2.537 74 G HA2 0.551 4.510 3.960 -0.000 0.000 0.273 74 G HA3 0.551 4.510 3.960 -0.000 0.000 0.273 74 G C -0.821 174.029 174.900 -0.084 0.000 1.189 74 G CA -0.725 44.308 45.100 -0.111 0.000 0.881 74 G HN 0.372 nan 8.290 nan 0.000 0.535 75 P HA -0.085 nan 4.420 nan 0.000 0.217 75 P C 1.290 178.588 177.300 -0.004 0.000 1.150 75 P CA 1.214 64.315 63.100 0.002 0.000 0.832 75 P CB 0.290 32.016 31.700 0.042 0.000 0.787 76 K N -0.585 119.812 120.400 -0.004 0.000 2.155 76 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 76 K C 0.499 177.087 176.600 -0.020 0.000 1.052 76 K CA 0.445 56.730 56.287 -0.005 0.000 0.948 76 K CB -0.525 31.974 32.500 -0.001 0.000 0.728 76 K HN 0.198 nan 8.250 nan 0.000 0.448 77 D N 1.622 121.998 120.400 -0.039 0.000 2.472 77 D HA -0.079 4.561 4.640 -0.000 0.000 0.237 77 D C 1.026 177.295 176.300 -0.051 0.000 1.141 77 D CA 0.417 54.385 54.000 -0.053 0.000 0.875 77 D CB 1.136 41.885 40.800 -0.085 0.000 1.192 77 D HN 0.216 nan 8.370 nan 0.000 0.450 78 E N 1.624 121.799 120.200 -0.041 0.000 2.046 78 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 78 E C 0.214 176.783 176.600 -0.052 0.000 0.982 78 E CA 0.523 56.902 56.400 -0.035 0.000 0.800 78 E CB 0.178 29.864 29.700 -0.023 0.000 0.756 78 E HN 0.287 nan 8.360 nan 0.000 0.449 79 E N 1.343 121.505 120.200 -0.064 0.000 1.881 79 E HA 0.020 4.369 4.350 -0.000 0.000 0.264 79 E C -0.890 175.627 176.600 -0.138 0.000 1.243 79 E CA -0.007 56.343 56.400 -0.083 0.000 0.965 79 E CB -0.079 29.577 29.700 -0.073 0.000 1.055 79 E HN 0.250 nan 8.360 nan 0.000 0.412 80 R N 1.864 122.277 120.500 -0.144 0.000 2.764 80 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 80 R C -0.770 175.442 176.300 -0.146 0.000 1.014 80 R CA -0.967 55.001 56.100 -0.220 0.000 0.904 80 R CB 0.738 30.936 30.300 -0.169 0.000 1.236 80 R HN 0.324 nan 8.270 nan 0.000 0.466 81 H N -0.151 118.851 119.070 -0.114 0.000 2.629 81 H HA 0.072 4.628 4.556 -0.000 0.000 0.357 81 H C 1.123 176.362 175.328 -0.149 0.000 1.121 81 H CA -0.651 55.328 56.048 -0.115 0.000 1.406 81 H CB 1.618 31.373 29.762 -0.012 0.000 1.456 81 H HN 0.281 nan 8.280 nan 0.000 0.579 82 V N 2.674 122.500 119.914 -0.148 0.000 2.324 82 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 82 V C 2.276 178.345 176.094 -0.041 0.000 1.060 82 V CA 2.368 64.523 62.300 -0.243 0.000 1.042 82 V CB -0.695 30.765 31.823 -0.606 0.000 0.650 82 V HN 1.075 nan 8.190 nan 0.000 0.450 83 G N -0.946 107.877 108.800 0.037 0.000 2.920 83 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 83 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 83 G C 0.236 175.203 174.900 0.112 0.000 1.159 83 G CA -0.082 45.093 45.100 0.125 0.000 0.784 83 G HN 0.446 nan 8.290 nan 0.000 0.535 84 D N 0.875 121.363 120.400 0.146 0.000 2.416 84 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 84 D C 1.154 177.543 176.300 0.149 0.000 1.250 84 D CA 0.039 54.169 54.000 0.215 0.000 0.967 84 D CB 1.060 41.897 40.800 0.062 0.000 1.059 84 D HN 0.121 nan 8.370 nan 0.000 0.512 85 L N 1.375 122.684 121.223 0.143 0.000 2.611 85 L HA 0.178 4.518 4.340 -0.000 0.000 0.229 85 L C 1.627 178.587 176.870 0.150 0.000 1.137 85 L CA -0.083 54.818 54.840 0.102 0.000 0.901 85 L CB -0.284 41.788 42.059 0.022 0.000 1.098 85 L HN 0.555 nan 8.230 nan 0.000 0.456 86 G N 0.758 109.656 108.800 0.163 0.000 2.523 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.271 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.271 86 G C -0.117 174.859 174.900 0.127 0.000 1.146 86 G CA -0.295 44.897 45.100 0.153 0.000 0.961 86 G HN 0.295 nan 8.290 nan 0.000 0.549 87 N N 0.057 118.827 118.700 0.117 0.000 2.362 87 N HA 0.661 5.401 4.740 -0.000 0.000 0.299 87 N C -0.198 175.335 175.510 0.038 0.000 1.170 87 N CA 0.319 53.422 53.050 0.087 0.000 0.825 87 N CB 2.133 40.657 38.487 0.062 0.000 1.299 87 N HN 1.329 nan 8.380 nan 0.000 0.502 88 V N -1.776 118.124 119.914 -0.024 0.000 2.680 88 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 88 V C -0.032 176.044 176.094 -0.031 0.000 1.052 88 V CA -0.581 61.639 62.300 -0.134 0.000 0.908 88 V CB 1.609 33.180 31.823 -0.420 0.000 1.001 88 V HN 0.512 nan 8.190 nan 0.000 0.431 89 T N 3.628 118.161 114.554 -0.036 0.000 2.771 89 T HA 0.750 5.100 4.350 -0.000 0.000 0.281 89 T C 0.098 174.808 174.700 0.017 0.000 0.982 89 T CA 0.126 62.228 62.100 0.004 0.000 0.978 89 T CB 1.296 70.160 68.868 -0.006 0.000 0.930 89 T HN 1.335 nan 8.240 nan 0.000 0.447 90 A N 3.692 126.555 122.820 0.073 0.000 2.276 90 A HA 0.612 4.932 4.320 -0.000 0.000 0.316 90 A C 0.111 177.719 177.584 0.039 0.000 1.229 90 A CA -0.933 51.145 52.037 0.067 0.000 0.851 90 A CB 0.319 19.412 19.000 0.155 0.000 1.165 90 A HN 0.843 nan 8.150 nan 0.000 0.513 91 D N 2.663 123.073 120.400 0.018 0.000 2.348 91 D HA 0.190 4.830 4.640 -0.000 0.000 0.249 91 D C 0.834 177.142 176.300 0.014 0.000 1.110 91 D CA -0.623 53.384 54.000 0.012 0.000 0.967 91 D CB 0.692 41.494 40.800 0.003 0.000 1.139 91 D HN 0.325 nan 8.370 nan 0.000 0.466 92 K N 1.804 122.211 120.400 0.011 0.000 2.054 92 K HA -0.300 4.019 4.320 -0.000 0.000 0.227 92 K C 0.932 177.539 176.600 0.011 0.000 1.019 92 K CA 2.561 58.854 56.287 0.011 0.000 0.978 92 K CB -1.562 30.942 32.500 0.006 0.000 0.782 92 K HN 0.707 nan 8.250 nan 0.000 0.454 93 D N -0.385 120.019 120.400 0.006 0.000 2.332 93 D HA 0.263 4.903 4.640 -0.000 0.000 0.244 93 D C 0.756 177.057 176.300 0.001 0.000 1.136 93 D CA 0.702 54.703 54.000 0.003 0.000 0.884 93 D CB -0.003 40.797 40.800 0.000 0.000 0.906 93 D HN 0.567 nan 8.370 nan 0.000 0.520 94 G N -1.074 107.729 108.800 0.005 0.000 2.167 94 G HA2 0.206 4.166 3.960 -0.000 0.000 0.194 94 G HA3 0.206 4.166 3.960 -0.000 0.000 0.194 94 G C 0.729 175.621 174.900 -0.014 0.000 1.027 94 G CA -0.257 44.844 45.100 0.001 0.000 0.717 94 G HN 1.298 nan 8.290 nan 0.000 0.501 95 V N -2.435 117.475 119.914 -0.007 0.000 0.691 95 V HA 0.414 4.533 4.120 -0.000 0.000 0.092 95 V C 0.712 176.786 176.094 -0.032 0.000 0.769 95 V CA 1.573 63.864 62.300 -0.015 0.000 3.097 95 V CB -1.199 30.610 31.823 -0.024 0.000 0.182 95 V HN 2.435 nan 8.190 nan 0.000 0.065 96 A N 0.840 123.628 122.820 -0.054 0.000 2.410 96 A HA 0.671 4.991 4.320 -0.000 0.000 0.289 96 A C -0.716 176.821 177.584 -0.078 0.000 1.200 96 A CA 0.337 52.334 52.037 -0.067 0.000 0.751 96 A CB 0.815 19.752 19.000 -0.105 0.000 1.161 96 A HN 1.109 nan 8.150 nan 0.000 0.459 97 D N 2.842 123.212 120.400 -0.050 0.000 2.453 97 D HA 0.225 4.865 4.640 -0.000 0.000 0.223 97 D C 0.198 176.474 176.300 -0.040 0.000 1.183 97 D CA 0.406 54.387 54.000 -0.032 0.000 0.933 97 D CB 1.081 41.877 40.800 -0.007 0.000 1.038 97 D HN 0.252 nan 8.370 nan 0.000 0.513 98 V N 1.872 121.742 119.914 -0.074 0.000 2.572 98 V HA 0.123 4.242 4.120 -0.000 0.000 0.291 98 V C 0.865 176.973 176.094 0.024 0.000 1.039 98 V CA 0.261 62.503 62.300 -0.097 0.000 1.055 98 V CB 1.228 32.927 31.823 -0.207 0.000 0.969 98 V HN 0.436 nan 8.190 nan 0.000 0.482 99 S N 6.230 121.947 115.700 0.029 0.000 2.385 99 S HA 0.533 5.002 4.470 -0.000 0.000 0.191 99 S C -0.864 173.775 174.600 0.065 0.000 1.196 99 S CA -0.580 57.668 58.200 0.080 0.000 1.178 99 S CB -0.048 63.182 63.200 0.051 0.000 1.258 99 S HN 0.524 nan 8.310 nan 0.000 0.430 100 I N 2.457 123.085 120.570 0.096 0.000 2.707 100 I HA 0.570 4.740 4.170 -0.000 0.000 0.309 100 I C 0.043 176.222 176.117 0.103 0.000 1.001 100 I CA -0.795 60.566 61.300 0.101 0.000 1.129 100 I CB 2.060 40.148 38.000 0.147 0.000 1.308 100 I HN 0.544 nan 8.210 nan 0.000 0.466 101 E N 2.986 123.239 120.200 0.088 0.000 2.263 101 E HA 0.377 4.726 4.350 -0.000 0.000 0.268 101 E C -1.904 174.750 176.600 0.089 0.000 0.884 101 E CA -0.513 55.940 56.400 0.088 0.000 0.766 101 E CB 2.158 31.894 29.700 0.059 0.000 1.196 101 E HN 0.583 nan 8.360 nan 0.000 0.416 102 D N 1.397 121.861 120.400 0.107 0.000 2.671 102 D HA 0.373 5.013 4.640 -0.000 0.000 0.232 102 D C -0.433 175.929 176.300 0.103 0.000 1.114 102 D CA -0.440 53.621 54.000 0.103 0.000 0.858 102 D CB 2.063 42.935 40.800 0.120 0.000 1.544 102 D HN 0.234 nan 8.370 nan 0.000 0.471 103 S N 0.564 116.317 115.700 0.089 0.000 2.526 103 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 103 S C 1.528 176.195 174.600 0.111 0.000 1.017 103 S CA -0.226 58.027 58.200 0.088 0.000 0.930 103 S CB 0.608 63.847 63.200 0.065 0.000 0.856 103 S HN 0.372 nan 8.310 nan 0.000 0.497 104 V N 3.138 123.118 119.914 0.111 0.000 2.379 104 V HA 0.114 4.233 4.120 -0.000 0.000 0.243 104 V C 1.224 177.436 176.094 0.197 0.000 1.035 104 V CA 0.712 63.095 62.300 0.138 0.000 1.035 104 V CB -0.580 31.272 31.823 0.049 0.000 0.673 104 V HN 0.578 nan 8.190 nan 0.000 0.457 105 I N -1.063 119.596 120.570 0.149 0.000 3.060 105 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 105 I C 0.122 176.356 176.117 0.195 0.000 1.190 105 I CA 0.611 62.016 61.300 0.174 0.000 1.363 105 I CB 0.686 38.784 38.000 0.164 0.000 1.396 105 I HN 0.130 nan 8.210 nan 0.000 0.607 106 S N 2.917 118.727 115.700 0.184 0.000 2.570 106 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 106 S C -0.136 174.506 174.600 0.070 0.000 1.149 106 S CA -0.881 57.400 58.200 0.134 0.000 0.837 106 S CB 1.511 64.791 63.200 0.133 0.000 1.124 106 S HN 0.702 nan 8.310 nan 0.000 0.465 107 L N 2.703 123.953 121.223 0.045 0.000 2.653 107 L HA 0.343 4.683 4.340 -0.000 0.000 0.232 107 L C 0.057 176.930 176.870 0.006 0.000 1.169 107 L CA -0.036 54.802 54.840 -0.003 0.000 0.951 107 L CB -0.251 41.814 42.059 0.010 0.000 1.181 107 L HN 0.655 nan 8.230 nan 0.000 0.460 108 S N -1.683 114.033 115.700 0.027 0.000 2.548 108 S HA 0.759 5.229 4.470 -0.000 0.000 0.278 108 S C -0.220 174.399 174.600 0.033 0.000 1.150 108 S CA -0.196 58.018 58.200 0.022 0.000 0.907 108 S CB 2.175 65.385 63.200 0.017 0.000 1.108 108 S HN 0.380 nan 8.310 nan 0.000 0.459 109 G N 2.727 111.546 108.800 0.030 0.000 2.508 109 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 109 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 109 G C 0.155 175.101 174.900 0.076 0.000 1.287 109 G CA 0.693 45.812 45.100 0.031 0.000 0.916 109 G HN 0.960 nan 8.290 nan 0.000 0.574 110 D N -0.862 119.581 120.400 0.071 0.000 2.133 110 D HA -0.077 4.562 4.640 -0.000 0.000 0.195 110 D C 1.859 178.358 176.300 0.333 0.000 0.997 110 D CA 1.920 56.013 54.000 0.155 0.000 0.840 110 D CB -0.137 40.729 40.800 0.110 0.000 0.947 110 D HN 0.575 nan 8.370 nan 0.000 0.452 111 H N -1.159 117.983 119.070 0.121 0.000 2.533 111 H HA 0.147 4.702 4.556 -0.000 0.000 0.271 111 H C 0.273 175.747 175.328 0.244 0.000 1.000 111 H CA -0.867 55.298 56.048 0.196 0.000 1.149 111 H CB 0.012 29.836 29.762 0.104 0.000 1.375 111 H HN 0.150 nan 8.280 nan 0.000 0.582 112 C N 2.696 122.144 119.300 0.247 0.000 2.601 112 C HA -0.020 4.440 4.460 -0.000 0.000 0.405 112 C C 2.143 177.101 174.990 -0.053 0.000 1.441 112 C CA -0.261 58.805 59.018 0.079 0.000 1.555 112 C CB -1.724 26.032 27.740 0.027 0.000 2.450 112 C HN 0.636 nan 8.230 nan 0.000 0.614 113 I N 4.652 125.156 120.570 -0.109 0.000 3.419 113 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 113 I C 0.754 176.681 176.117 -0.318 0.000 1.268 113 I CA 0.149 61.278 61.300 -0.285 0.000 1.414 113 I CB -0.322 37.545 38.000 -0.221 0.000 1.074 113 I HN 0.482 nan 8.210 nan 0.000 0.457 114 I N 3.408 123.833 120.570 -0.241 0.000 2.683 114 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 114 I C 1.478 177.489 176.117 -0.177 0.000 1.175 114 I CA 1.275 62.448 61.300 -0.212 0.000 1.429 114 I CB 0.458 38.370 38.000 -0.146 0.000 1.371 114 I HN 0.545 nan 8.210 nan 0.000 0.569 115 G N 4.915 113.621 108.800 -0.156 0.000 2.176 115 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.253 115 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.253 115 G C 0.307 175.133 174.900 -0.125 0.000 0.979 115 G CA -0.314 44.718 45.100 -0.114 0.000 0.641 115 G HN 0.607 nan 8.290 nan 0.000 0.530 116 R N -0.462 119.925 120.500 -0.188 0.000 2.875 116 R HA 0.675 5.015 4.340 -0.000 0.000 0.251 116 R C -0.492 175.730 176.300 -0.130 0.000 1.123 116 R CA -0.464 55.520 56.100 -0.192 0.000 1.064 116 R CB 0.839 30.915 30.300 -0.375 0.000 1.205 116 R HN 0.104 nan 8.270 nan 0.000 0.503 117 T N 1.929 116.436 114.554 -0.077 0.000 2.767 117 T HA 0.249 4.598 4.350 -0.000 0.000 0.288 117 T C -0.499 174.195 174.700 -0.011 0.000 0.963 117 T CA -0.517 61.562 62.100 -0.035 0.000 1.019 117 T CB 0.759 69.616 68.868 -0.018 0.000 0.923 117 T HN 0.138 nan 8.240 nan 0.000 0.468 118 L N 5.037 126.256 121.223 -0.007 0.000 2.375 118 L HA 0.689 5.028 4.340 -0.000 0.000 0.271 118 L C -0.900 175.979 176.870 0.013 0.000 1.107 118 L CA -0.101 54.743 54.840 0.007 0.000 0.806 118 L CB 1.021 43.117 42.059 0.062 0.000 1.146 118 L HN 0.435 nan 8.230 nan 0.000 0.447 119 V N 5.379 125.318 119.914 0.042 0.000 2.655 119 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 119 V C -0.633 175.616 176.094 0.258 0.000 1.082 119 V CA -0.692 61.652 62.300 0.073 0.000 0.899 119 V CB 1.892 33.673 31.823 -0.071 0.000 1.014 119 V HN 0.597 nan 8.190 nan 0.000 0.429 120 V N 5.132 125.179 119.914 0.221 0.000 2.617 120 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 120 V C -0.391 175.801 176.094 0.163 0.000 1.048 120 V CA -0.108 62.369 62.300 0.294 0.000 0.964 120 V CB 1.617 33.534 31.823 0.157 0.000 1.004 120 V HN 0.886 nan 8.190 nan 0.000 0.466 121 H N 3.045 122.220 119.070 0.175 0.000 2.670 121 H HA 0.304 4.860 4.556 -0.000 0.000 0.361 121 H C 0.469 175.958 175.328 0.268 0.000 1.169 121 H CA -0.133 56.042 56.048 0.211 0.000 1.198 121 H CB 2.310 32.238 29.762 0.277 0.000 1.700 121 H HN 0.867 nan 8.280 nan 0.000 0.542 122 E N 1.906 122.282 120.200 0.293 0.000 2.012 122 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 122 E C -0.238 176.542 176.600 0.300 0.000 1.007 122 E CA 1.240 57.793 56.400 0.255 0.000 0.816 122 E CB 0.310 30.105 29.700 0.159 0.000 0.762 122 E HN 0.441 nan 8.360 nan 0.000 0.451 123 K N -0.271 120.263 120.400 0.223 0.000 2.240 123 K HA 0.527 4.847 4.320 -0.000 0.000 0.237 123 K C -0.521 176.128 176.600 0.081 0.000 1.027 123 K CA -0.461 55.883 56.287 0.095 0.000 0.937 123 K CB 1.206 33.758 32.500 0.085 0.000 1.171 123 K HN 0.133 nan 8.250 nan 0.000 0.479 124 A N 1.077 123.897 122.820 -0.000 0.000 2.371 124 A HA 0.067 4.387 4.320 -0.000 0.000 0.257 124 A C -0.501 177.135 177.584 0.088 0.000 1.089 124 A CA -0.262 51.788 52.037 0.021 0.000 0.794 124 A CB 0.230 19.216 19.000 -0.023 0.000 1.029 124 A HN 0.673 nan 8.150 nan 0.000 0.488 125 D N 1.246 121.726 120.400 0.133 0.000 2.343 125 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 125 D C 0.473 176.862 176.300 0.148 0.000 1.187 125 D CA -0.084 54.033 54.000 0.195 0.000 0.875 125 D CB 0.900 41.910 40.800 0.350 0.000 1.136 125 D HN 0.523 nan 8.370 nan 0.000 0.469 126 D N 4.047 124.521 120.400 0.123 0.000 2.352 126 D HA -0.102 4.538 4.640 -0.000 0.000 0.232 126 D C 1.086 177.439 176.300 0.088 0.000 1.055 126 D CA -0.056 53.995 54.000 0.084 0.000 0.891 126 D CB -0.543 40.290 40.800 0.055 0.000 0.897 126 D HN 0.569 nan 8.370 nan 0.000 0.529 127 L N -1.236 120.069 121.223 0.136 0.000 3.839 127 L HA -0.256 4.083 4.340 -0.000 0.000 0.416 127 L C 1.435 178.308 176.870 0.006 0.000 1.195 127 L CA 0.220 55.093 54.840 0.055 0.000 0.946 127 L CB -2.244 39.828 42.059 0.021 0.000 1.891 127 L HN 0.445 nan 8.230 nan 0.000 0.963 128 G N -0.590 108.269 108.800 0.099 0.000 2.184 128 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.264 128 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.264 128 G C 0.687 175.596 174.900 0.015 0.000 0.975 128 G CA 0.720 45.855 45.100 0.059 0.000 0.642 128 G HN 0.538 nan 8.290 nan 0.000 0.536 129 K N 0.683 121.092 120.400 0.015 0.000 2.596 129 K HA 0.332 4.651 4.320 -0.000 0.000 0.211 129 K C 2.104 178.709 176.600 0.009 0.000 1.046 129 K CA 0.330 56.620 56.287 0.005 0.000 1.202 129 K CB 0.406 32.908 32.500 0.002 0.000 0.925 129 K HN 0.301 nan 8.250 nan 0.000 0.486 130 G N 0.591 109.400 108.800 0.014 0.000 2.494 130 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 130 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 130 G C 1.125 176.028 174.900 0.005 0.000 1.140 130 G CA 0.662 45.769 45.100 0.011 0.000 0.801 130 G HN 0.437 nan 8.290 nan 0.000 0.536 131 G N 0.451 109.252 108.800 0.001 0.000 2.336 131 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.233 131 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.233 131 G C 0.635 175.533 174.900 -0.003 0.000 1.053 131 G CA 0.601 45.700 45.100 -0.002 0.000 0.625 131 G HN 1.030 nan 8.290 nan 0.000 0.511 132 N N 1.185 119.884 118.700 -0.003 0.000 2.379 132 N HA 0.439 5.179 4.740 -0.000 0.000 0.260 132 N C 1.091 176.595 175.510 -0.010 0.000 1.254 132 N CA 0.525 53.572 53.050 -0.005 0.000 0.958 132 N CB 0.664 39.149 38.487 -0.004 0.000 1.208 132 N HN 0.320 nan 8.380 nan 0.000 0.532 133 E N -0.056 120.138 120.200 -0.011 0.000 2.031 133 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 133 E C 1.376 177.961 176.600 -0.025 0.000 0.994 133 E CA 1.606 57.997 56.400 -0.014 0.000 0.800 133 E CB -0.283 29.410 29.700 -0.012 0.000 0.752 133 E HN 0.732 nan 8.360 nan 0.000 0.447 134 E N -0.191 119.992 120.200 -0.028 0.000 2.204 134 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 134 E C 1.913 178.468 176.600 -0.074 0.000 0.990 134 E CA 1.136 57.508 56.400 -0.047 0.000 0.821 134 E CB -0.509 29.170 29.700 -0.035 0.000 0.750 134 E HN 0.228 nan 8.360 nan 0.000 0.477 135 S N -1.353 114.320 115.700 -0.045 0.000 2.419 135 S HA -0.114 4.355 4.470 -0.000 0.000 0.233 135 S C 1.759 176.350 174.600 -0.015 0.000 1.016 135 S CA 1.581 59.761 58.200 -0.033 0.000 0.974 135 S CB -0.371 62.830 63.200 0.001 0.000 0.786 135 S HN 0.336 nan 8.310 nan 0.000 0.492 136 T N 1.138 115.678 114.554 -0.024 0.000 3.072 136 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 136 T C 1.486 176.173 174.700 -0.022 0.000 1.127 136 T CA 0.809 62.901 62.100 -0.013 0.000 1.107 136 T CB 0.043 68.901 68.868 -0.017 0.000 0.910 136 T HN 0.455 nan 8.240 nan 0.000 0.513 137 K N 0.186 120.523 120.400 -0.105 0.000 2.324 137 K HA 0.081 4.400 4.320 -0.000 0.000 0.222 137 K C 2.515 178.810 176.600 -0.508 0.000 1.107 137 K CA 0.934 57.130 56.287 -0.153 0.000 0.873 137 K CB -0.013 32.411 32.500 -0.127 0.000 1.270 137 K HN 0.214 nan 8.250 nan 0.000 0.456 138 T N -2.456 111.766 114.554 -0.554 0.000 3.037 138 T HA 0.183 4.532 4.350 -0.000 0.000 0.251 138 T C 1.363 175.562 174.700 -0.836 0.000 1.079 138 T CA 0.668 62.339 62.100 -0.715 0.000 1.067 138 T CB 0.623 69.336 68.868 -0.258 0.000 0.948 138 T HN 0.428 nan 8.240 nan 0.000 0.496 139 G N 2.232 110.598 108.800 -0.723 0.000 2.143 139 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.249 139 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.249 139 G C 0.383 175.236 174.900 -0.079 0.000 0.981 139 G CA 0.159 45.066 45.100 -0.321 0.000 0.665 139 G HN 0.717 nan 8.290 nan 0.000 0.528 140 N N -1.738 116.908 118.700 -0.090 0.000 2.693 140 N HA -0.267 4.472 4.740 -0.000 0.000 0.249 140 N C 1.468 177.005 175.510 0.045 0.000 1.119 140 N CA 0.960 54.004 53.050 -0.009 0.000 0.717 140 N CB -0.869 37.621 38.487 0.005 0.000 1.071 140 N HN 1.399 nan 8.380 nan 0.000 0.555 141 A N 0.122 122.978 122.820 0.059 0.000 2.238 141 A HA 0.486 4.806 4.320 -0.000 0.000 0.208 141 A C 1.583 179.334 177.584 0.278 0.000 1.177 141 A CA 1.297 53.423 52.037 0.148 0.000 0.804 141 A CB -0.243 18.837 19.000 0.132 0.000 0.823 141 A HN 0.916 nan 8.150 nan 0.000 0.482 142 G N -0.323 108.623 108.800 0.245 0.000 2.593 142 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.237 142 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.237 142 G C 0.404 175.483 174.900 0.299 0.000 1.312 142 G CA 0.263 45.501 45.100 0.230 0.000 0.896 142 G HN 1.728 nan 8.290 nan 0.000 0.574 143 S N -0.416 115.377 115.700 0.155 0.000 2.596 143 S HA 0.526 4.996 4.470 -0.000 0.000 0.260 143 S C 0.490 175.024 174.600 -0.111 0.000 1.336 143 S CA 0.535 58.765 58.200 0.051 0.000 0.993 143 S CB 0.832 64.050 63.200 0.030 0.000 0.923 143 S HN 0.830 nan 8.310 nan 0.000 0.567 144 R N 1.258 121.648 120.500 -0.185 0.000 2.233 144 R HA 0.363 4.703 4.340 -0.000 0.000 0.334 144 R C 0.582 176.782 176.300 -0.168 0.000 1.037 144 R CA -0.304 55.603 56.100 -0.322 0.000 0.920 144 R CB 0.411 30.544 30.300 -0.279 0.000 1.137 144 R HN 0.624 nan 8.270 nan 0.000 0.492 145 L N 1.307 122.446 121.223 -0.140 0.000 2.068 145 L HA 0.125 4.465 4.340 -0.000 0.000 0.204 145 L C 0.867 177.694 176.870 -0.070 0.000 1.076 145 L CA 0.899 55.694 54.840 -0.076 0.000 0.753 145 L CB 0.002 42.023 42.059 -0.064 0.000 0.910 145 L HN 0.569 nan 8.230 nan 0.000 0.439 146 A N -1.269 121.509 122.820 -0.071 0.000 2.549 146 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 146 A C -1.017 176.544 177.584 -0.039 0.000 1.061 146 A CA -0.619 51.389 52.037 -0.050 0.000 0.690 146 A CB 1.355 20.332 19.000 -0.039 0.000 1.287 146 A HN 0.337 nan 8.150 nan 0.000 0.402 147 c N -0.587 117.991 118.600 -0.036 0.000 3.318 147 c HA 1.065 5.635 4.570 -0.000 0.000 0.322 147 c C 0.094 174.173 174.090 -0.017 0.000 1.398 147 c CA -0.084 56.227 56.329 -0.031 0.000 1.339 147 c CB 1.247 43.709 42.510 -0.080 0.000 1.668 147 c HN 2.345 nan 8.230 nan 0.000 0.462 148 G N -0.055 108.740 108.800 -0.009 0.000 2.667 148 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 148 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 148 G C -1.621 173.273 174.900 -0.009 0.000 1.467 148 G CA -0.469 44.627 45.100 -0.005 0.000 0.852 148 G HN 1.242 nan 8.290 nan 0.000 0.521 149 V N 1.739 121.643 119.914 -0.018 0.000 2.614 149 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 149 V C 0.681 176.749 176.094 -0.043 0.000 1.049 149 V CA -0.253 62.027 62.300 -0.033 0.000 1.038 149 V CB 1.190 32.995 31.823 -0.031 0.000 0.980 149 V HN 0.547 nan 8.190 nan 0.000 0.481 150 I N 4.207 124.726 120.570 -0.085 0.000 2.416 150 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 150 I C 0.908 176.948 176.117 -0.127 0.000 1.051 150 I CA 0.574 61.792 61.300 -0.135 0.000 1.375 150 I CB 0.829 38.647 38.000 -0.302 0.000 1.407 150 I HN 0.752 nan 8.210 nan 0.000 0.516 151 G N 6.576 115.322 108.800 -0.089 0.000 2.519 151 G HA2 0.649 4.609 3.960 -0.000 0.000 0.307 151 G HA3 0.649 4.609 3.960 -0.000 0.000 0.307 151 G C -0.593 174.275 174.900 -0.054 0.000 1.266 151 G CA -0.782 44.280 45.100 -0.063 0.000 0.970 151 G HN 0.463 nan 8.290 nan 0.000 0.481 152 I N 1.249 121.794 120.570 -0.042 0.000 2.618 152 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 152 I C 0.888 177.003 176.117 -0.005 0.000 1.146 152 I CA 0.078 61.364 61.300 -0.024 0.000 1.425 152 I CB 1.102 39.090 38.000 -0.019 0.000 1.383 152 I HN 0.505 nan 8.210 nan 0.000 0.562 153 A N 6.273 129.100 122.820 0.012 0.000 2.354 153 A HA 0.485 4.805 4.320 -0.000 0.000 0.321 153 A C -0.324 177.278 177.584 0.031 0.000 1.125 153 A CA -0.587 51.463 52.037 0.022 0.000 0.799 153 A CB 1.436 20.455 19.000 0.032 0.000 1.293 153 A HN 0.735 nan 8.150 nan 0.000 0.452 154 Q N 0.000 119.818 119.800 0.031 0.000 2.315 154 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 154 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481