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_K 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 0.000 177.620 177.584 0.060 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 T N 2.236 116.827 114.554 0.062 0.000 2.901 3 T HA 0.454 4.804 4.350 0.000 0.000 0.301 3 T C 0.032 174.789 174.700 0.095 0.000 1.012 3 T CA 0.145 62.284 62.100 0.064 0.000 1.135 3 T CB 0.631 69.530 68.868 0.051 0.000 0.936 3 T HN 0.580 nan 8.240 nan 0.000 0.539 4 K N 0.867 121.322 120.400 0.090 0.000 2.426 4 K HA 0.765 5.086 4.320 0.000 0.000 0.251 4 K C -0.785 175.870 176.600 0.090 0.000 0.941 4 K CA -0.943 55.418 56.287 0.124 0.000 0.808 4 K CB 2.571 35.147 32.500 0.126 0.000 1.265 4 K HN 0.703 nan 8.250 nan 0.000 0.432 5 A N 1.151 124.049 122.820 0.130 0.000 2.532 5 A HA 0.856 5.176 4.320 0.000 0.000 0.290 5 A C -1.609 176.076 177.584 0.168 0.000 1.143 5 A CA -0.727 51.358 52.037 0.080 0.000 0.728 5 A CB 2.037 20.992 19.000 -0.075 0.000 1.317 5 A HN 0.397 nan 8.150 nan 0.000 0.414 6 V N -0.982 119.002 119.914 0.118 0.000 3.147 6 V HA 0.690 4.810 4.120 0.000 0.000 0.306 6 V C -1.555 174.604 176.094 0.108 0.000 1.209 6 V CA -0.153 62.214 62.300 0.112 0.000 1.023 6 V CB 1.933 33.760 31.823 0.006 0.000 1.059 6 V HN 1.815 nan 8.190 nan 0.000 0.435 7 C N 4.936 124.302 119.300 0.110 0.000 2.716 7 C HA 0.709 5.169 4.460 0.000 0.000 0.366 7 C C -0.973 174.040 174.990 0.039 0.000 1.073 7 C CA -0.368 58.703 59.018 0.089 0.000 1.260 7 C CB 0.705 28.553 27.740 0.180 0.000 1.755 7 C HN 0.800 nan 8.230 nan 0.000 0.475 8 V N 7.609 127.532 119.914 0.016 0.000 2.353 8 V HA 0.291 4.411 4.120 0.000 0.000 0.264 8 V C 0.299 176.396 176.094 0.006 0.000 1.049 8 V CA -0.029 62.272 62.300 0.001 0.000 0.896 8 V CB 0.901 32.719 31.823 -0.008 0.000 1.025 8 V HN 0.762 nan 8.190 nan 0.000 0.475 9 L N 6.587 127.816 121.223 0.010 0.000 2.360 9 L HA 0.462 4.802 4.340 0.000 0.000 0.276 9 L C 0.364 177.229 176.870 -0.008 0.000 1.121 9 L CA 0.351 55.197 54.840 0.011 0.000 0.845 9 L CB 0.378 42.455 42.059 0.029 0.000 1.143 9 L HN 0.571 nan 8.230 nan 0.000 0.452 10 K N 1.776 122.167 120.400 -0.014 0.000 2.533 10 K HA 0.820 5.140 4.320 0.000 0.000 0.272 10 K C -0.573 176.010 176.600 -0.027 0.000 0.985 10 K CA -0.831 55.444 56.287 -0.021 0.000 0.876 10 K CB 2.721 35.210 32.500 -0.019 0.000 1.452 10 K HN 0.690 nan 8.250 nan 0.000 0.439 11 G N -0.149 108.634 108.800 -0.029 0.000 2.606 11 G HA2 0.114 4.074 3.960 0.000 0.000 0.300 11 G HA3 0.114 4.074 3.960 0.000 0.000 0.300 11 G C -0.462 174.422 174.900 -0.027 0.000 1.360 11 G CA -0.431 44.650 45.100 -0.032 0.000 0.783 11 G HN 0.500 nan 8.290 nan 0.000 0.484 12 D N -0.427 119.957 120.400 -0.026 0.000 2.178 12 D HA 0.020 4.660 4.640 0.000 0.000 0.201 12 D C 1.608 177.897 176.300 -0.018 0.000 0.980 12 D CA 1.688 55.675 54.000 -0.020 0.000 0.842 12 D CB 0.082 40.871 40.800 -0.018 0.000 0.948 12 D HN 0.466 nan 8.370 nan 0.000 0.472 13 G N 0.173 108.961 108.800 -0.021 0.000 2.857 13 G HA2 0.291 4.251 3.960 0.000 0.000 0.217 13 G HA3 0.291 4.251 3.960 0.000 0.000 0.217 13 G C -1.748 173.139 174.900 -0.021 0.000 1.357 13 G CA -0.462 44.627 45.100 -0.018 0.000 1.033 13 G HN -0.078 nan 8.290 nan 0.000 0.571 14 P HA 0.052 nan 4.420 nan 0.000 0.229 14 P C 0.470 177.750 177.300 -0.032 0.000 1.160 14 P CA 0.136 63.222 63.100 -0.023 0.000 0.777 14 P CB 0.065 31.754 31.700 -0.018 0.000 0.814 15 V N 2.813 122.702 119.914 -0.042 0.000 2.485 15 V HA 0.056 4.176 4.120 0.000 0.000 0.287 15 V C 0.622 176.687 176.094 -0.048 0.000 1.022 15 V CA 0.540 62.805 62.300 -0.058 0.000 1.067 15 V CB -0.627 31.149 31.823 -0.079 0.000 0.967 15 V HN 0.343 nan 8.190 nan 0.000 0.479 16 Q N 3.952 123.724 119.800 -0.047 0.000 2.522 16 Q HA 0.863 5.204 4.340 0.000 0.000 0.285 16 Q C -0.513 175.462 176.000 -0.040 0.000 0.982 16 Q CA -0.774 55.007 55.803 -0.037 0.000 0.805 16 Q CB 2.644 31.364 28.738 -0.029 0.000 1.457 16 Q HN 0.829 nan 8.270 nan 0.000 0.394 17 G N 0.300 109.080 108.800 -0.033 0.000 2.349 17 G HA2 0.489 4.449 3.960 0.000 0.000 0.294 17 G HA3 0.489 4.449 3.960 0.000 0.000 0.294 17 G C -1.907 172.972 174.900 -0.035 0.000 1.380 17 G CA -0.837 44.239 45.100 -0.039 0.000 0.811 17 G HN 0.552 nan 8.290 nan 0.000 0.519 18 I N 0.860 121.397 120.570 -0.055 0.000 2.466 18 I HA 0.436 4.606 4.170 0.000 0.000 0.289 18 I C -0.873 175.167 176.117 -0.128 0.000 1.026 18 I CA -0.847 60.409 61.300 -0.074 0.000 1.078 18 I CB 1.882 39.832 38.000 -0.084 0.000 1.249 18 I HN 0.188 nan 8.210 nan 0.000 0.429 19 I N 5.487 125.981 120.570 -0.128 0.000 2.436 19 I HA 0.345 4.515 4.170 0.000 0.000 0.289 19 I C -0.428 175.463 176.117 -0.377 0.000 1.010 19 I CA -0.656 60.498 61.300 -0.244 0.000 1.098 19 I CB 1.719 39.655 38.000 -0.107 0.000 1.266 19 I HN 0.549 nan 8.210 nan 0.000 0.434 20 N N 5.327 123.583 118.700 -0.740 0.000 2.466 20 N HA 0.661 5.402 4.740 0.000 0.000 0.294 20 N C -1.246 173.776 175.510 -0.814 0.000 1.129 20 N CA -0.269 52.268 53.050 -0.855 0.000 0.931 20 N CB 1.470 38.924 38.487 -1.721 0.000 1.193 20 N HN 0.230 nan 8.380 nan 0.000 0.500 21 F N 0.100 119.917 119.950 -0.222 0.000 2.563 21 F HA 0.457 4.984 4.527 0.000 0.000 0.316 21 F C 0.012 175.907 175.800 0.158 0.000 1.076 21 F CA -0.713 57.305 58.000 0.029 0.000 0.921 21 F CB 2.007 41.020 39.000 0.021 0.000 1.209 21 F HN 0.348 nan 8.300 nan 0.000 0.462 22 E N 2.262 122.727 120.200 0.441 0.000 2.334 22 E HA 0.155 4.505 4.350 0.000 0.000 0.280 22 E C -1.745 174.996 176.600 0.236 0.000 0.899 22 E CA -0.539 56.068 56.400 0.344 0.000 0.813 22 E CB 1.355 31.304 29.700 0.415 0.000 1.318 22 E HN 0.718 nan 8.360 nan 0.000 0.399 23 Q N 5.028 124.935 119.800 0.178 0.000 2.394 23 Q HA 0.265 4.605 4.340 0.000 0.000 0.259 23 Q C 0.289 176.344 176.000 0.093 0.000 1.021 23 Q CA -0.397 55.483 55.803 0.128 0.000 0.805 23 Q CB 0.970 29.776 28.738 0.114 0.000 1.226 23 Q HN 0.517 nan 8.270 nan 0.000 0.476 24 K N 2.134 122.580 120.400 0.076 0.000 2.097 24 K HA -0.048 4.272 4.320 0.000 0.000 0.205 24 K C -0.260 176.366 176.600 0.044 0.000 1.050 24 K CA 1.124 57.444 56.287 0.054 0.000 0.938 24 K CB 0.347 32.870 32.500 0.039 0.000 0.718 24 K HN 0.598 nan 8.250 nan 0.000 0.442 25 E N -0.560 119.666 120.200 0.043 0.000 2.292 25 E HA 0.074 4.424 4.350 0.000 0.000 0.272 25 E C 0.292 176.912 176.600 0.033 0.000 0.881 25 E CA -0.238 56.182 56.400 0.033 0.000 0.754 25 E CB 1.999 31.715 29.700 0.026 0.000 1.201 25 E HN -0.003 nan 8.360 nan 0.000 0.425 26 S N 2.314 118.029 115.700 0.026 0.000 2.392 26 S HA -0.274 4.196 4.470 0.000 0.000 0.232 26 S C 1.331 175.942 174.600 0.017 0.000 1.041 26 S CA 1.885 60.098 58.200 0.022 0.000 1.026 26 S CB -0.377 62.831 63.200 0.013 0.000 0.845 26 S HN 0.702 nan 8.310 nan 0.000 0.465 27 N N 2.455 121.163 118.700 0.013 0.000 2.398 27 N HA 0.187 4.927 4.740 0.000 0.000 0.188 27 N C 0.608 176.129 175.510 0.018 0.000 1.122 27 N CA 0.583 53.637 53.050 0.007 0.000 0.866 27 N CB -0.388 38.100 38.487 0.002 0.000 0.970 27 N HN 0.510 nan 8.380 nan 0.000 0.462 28 G N 0.874 109.692 108.800 0.031 0.000 2.613 28 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 28 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 28 G C -2.774 172.160 174.900 0.057 0.000 1.312 28 G CA -1.280 43.844 45.100 0.039 0.000 1.036 28 G HN 0.085 nan 8.290 nan 0.000 0.513 29 P HA 0.380 nan 4.420 nan 0.000 0.278 29 P C -0.819 176.542 177.300 0.102 0.000 1.258 29 P CA -0.427 62.721 63.100 0.079 0.000 0.811 29 P CB 1.795 33.534 31.700 0.066 0.000 1.063 30 V N 2.451 122.444 119.914 0.132 0.000 2.347 30 V HA 0.226 4.346 4.120 0.000 0.000 0.280 30 V C 0.698 176.905 176.094 0.189 0.000 1.021 30 V CA -0.614 61.795 62.300 0.182 0.000 0.847 30 V CB 0.752 32.717 31.823 0.235 0.000 0.990 30 V HN 0.433 nan 8.190 nan 0.000 0.444 31 K N 3.548 124.064 120.400 0.193 0.000 2.322 31 K HA 0.509 4.829 4.320 0.000 0.000 0.283 31 K C -0.816 175.949 176.600 0.276 0.000 1.042 31 K CA -0.273 56.133 56.287 0.199 0.000 0.958 31 K CB 1.517 34.101 32.500 0.140 0.000 0.984 31 K HN 0.459 nan 8.250 nan 0.000 0.473 32 V N 4.388 124.420 119.914 0.197 0.000 2.444 32 V HA 0.478 4.598 4.120 0.000 0.000 0.294 32 V C -0.830 175.367 176.094 0.171 0.000 1.022 32 V CA -0.825 61.481 62.300 0.008 0.000 0.850 32 V CB 0.402 32.171 31.823 -0.090 0.000 0.992 32 V HN 0.930 nan 8.190 nan 0.000 0.426 33 W N 3.832 125.017 121.300 -0.191 0.000 3.118 33 W HA 0.942 5.602 4.660 0.000 0.000 0.328 33 W C -0.155 176.294 176.519 -0.117 0.000 1.239 33 W CA -0.087 57.187 57.345 -0.119 0.000 1.176 33 W CB 1.486 30.903 29.460 -0.073 0.000 1.433 33 W HN 0.985 nan 8.180 nan 0.000 0.562 34 G N 0.363 109.107 108.800 -0.095 0.000 2.351 34 G HA2 0.414 4.374 3.960 0.000 0.000 0.279 34 G HA3 0.414 4.374 3.960 0.000 0.000 0.279 34 G C -1.694 173.164 174.900 -0.070 0.000 1.297 34 G CA -0.328 44.655 45.100 -0.194 0.000 0.886 34 G HN 1.051 nan 8.290 nan 0.000 0.493 35 S N -0.359 115.289 115.700 -0.086 0.000 2.776 35 S HA 0.673 5.143 4.470 0.000 0.000 0.284 35 S C -0.561 173.992 174.600 -0.078 0.000 1.160 35 S CA -0.624 57.537 58.200 -0.065 0.000 1.051 35 S CB 0.241 63.422 63.200 -0.031 0.000 1.037 35 S HN 0.615 nan 8.310 nan 0.000 0.485 36 I N 5.054 125.565 120.570 -0.098 0.000 2.437 36 I HA 0.534 4.704 4.170 0.000 0.000 0.298 36 I C 0.015 176.082 176.117 -0.084 0.000 0.984 36 I CA -0.739 60.503 61.300 -0.096 0.000 1.214 36 I CB 1.770 39.691 38.000 -0.133 0.000 1.365 36 I HN 0.598 nan 8.210 nan 0.000 0.469 37 K N 2.407 122.764 120.400 -0.071 0.000 2.466 37 K HA 0.799 5.119 4.320 0.000 0.000 0.260 37 K C 0.329 176.892 176.600 -0.062 0.000 1.011 37 K CA -0.626 55.626 56.287 -0.059 0.000 0.871 37 K CB 1.823 34.299 32.500 -0.040 0.000 1.404 37 K HN 0.707 nan 8.250 nan 0.000 0.450 38 G N 0.173 108.945 108.800 -0.048 0.000 2.136 38 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 38 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 38 G C -0.413 174.453 174.900 -0.056 0.000 0.989 38 G CA 0.220 45.294 45.100 -0.043 0.000 0.682 38 G HN 0.344 nan 8.290 nan 0.000 0.522 39 L N 1.382 122.562 121.223 -0.073 0.000 2.334 39 L HA 0.548 4.888 4.340 0.000 0.000 0.277 39 L C 1.528 178.416 176.870 0.031 0.000 1.075 39 L CA -0.149 54.622 54.840 -0.114 0.000 0.804 39 L CB 1.398 43.319 42.059 -0.229 0.000 1.174 39 L HN 0.353 nan 8.230 nan 0.000 0.438 40 T N 0.469 115.100 114.554 0.129 0.000 2.902 40 T HA 0.005 4.355 4.350 0.000 0.000 0.301 40 T C 0.219 175.062 174.700 0.239 0.000 1.012 40 T CA -0.509 61.704 62.100 0.188 0.000 1.151 40 T CB 0.491 69.475 68.868 0.194 0.000 0.946 40 T HN 0.676 nan 8.240 nan 0.000 0.542 41 E N 2.493 122.759 120.200 0.109 0.000 2.502 41 E HA 0.387 4.737 4.350 0.000 0.000 0.261 41 E C 0.827 177.447 176.600 0.035 0.000 0.974 41 E CA 0.837 57.280 56.400 0.071 0.000 0.936 41 E CB -0.455 29.266 29.700 0.034 0.000 0.926 41 E HN 1.174 nan 8.360 nan 0.000 0.459 42 G N 2.489 111.301 108.800 0.020 0.000 2.342 42 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 42 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 42 G C -1.080 173.762 174.900 -0.097 0.000 1.243 42 G CA -0.507 44.563 45.100 -0.050 0.000 1.083 42 G HN 0.554 nan 8.290 nan 0.000 0.500 43 L N 1.613 122.739 121.223 -0.162 0.000 2.397 43 L HA 0.586 4.926 4.340 0.000 0.000 0.271 43 L C 0.411 177.069 176.870 -0.354 0.000 1.148 43 L CA -0.201 54.553 54.840 -0.144 0.000 0.825 43 L CB 0.941 42.957 42.059 -0.073 0.000 1.117 43 L HN 0.578 nan 8.230 nan 0.000 0.456 44 H N 1.388 120.471 119.070 0.022 0.000 2.759 44 H HA 0.308 4.864 4.556 0.000 0.000 0.354 44 H C -0.058 175.312 175.328 0.071 0.000 1.074 44 H CA -0.729 55.353 56.048 0.057 0.000 1.226 44 H CB 1.884 31.670 29.762 0.039 0.000 1.648 44 H HN 0.733 nan 8.280 nan 0.000 0.529 45 G N 1.281 110.222 108.800 0.234 0.000 2.491 45 G HA2 0.223 4.183 3.960 0.000 0.000 0.238 45 G HA3 0.223 4.183 3.960 0.000 0.000 0.238 45 G C -1.013 173.898 174.900 0.018 0.000 1.277 45 G CA 0.172 45.324 45.100 0.087 0.000 0.851 45 G HN 0.376 nan 8.290 nan 0.000 0.573 46 F N 2.283 121.781 119.950 -0.755 0.000 3.164 46 F HA 0.406 4.933 4.527 0.000 0.000 0.375 46 F C -0.823 174.634 175.800 -0.572 0.000 1.257 46 F CA -1.010 56.737 58.000 -0.422 0.000 1.171 46 F CB 0.750 39.654 39.000 -0.160 0.000 1.588 46 F HN 0.631 nan 8.300 nan 0.000 0.604 47 H N 2.499 121.493 119.070 -0.127 0.000 2.895 47 H HA 0.689 5.245 4.556 0.000 0.000 0.373 47 H C -1.182 174.068 175.328 -0.129 0.000 1.174 47 H CA -1.330 54.588 56.048 -0.216 0.000 1.144 47 H CB 2.151 31.642 29.762 -0.451 0.000 1.793 47 H HN 0.161 nan 8.280 nan 0.000 0.551 48 V N 3.202 123.120 119.914 0.007 0.000 2.385 48 V HA 0.102 4.222 4.120 0.000 0.000 0.269 48 V C 0.205 176.340 176.094 0.068 0.000 1.043 48 V CA -0.303 62.024 62.300 0.045 0.000 0.906 48 V CB -0.105 31.737 31.823 0.032 0.000 0.995 48 V HN 0.737 nan 8.190 nan 0.000 0.467 49 H N 2.734 121.774 119.070 -0.050 0.000 2.495 49 H HA 0.214 4.770 4.556 0.000 0.000 0.350 49 H C 0.895 176.138 175.328 -0.141 0.000 1.202 49 H CA -0.388 55.632 56.048 -0.045 0.000 1.322 49 H CB 2.066 31.822 29.762 -0.011 0.000 1.544 49 H HN 0.713 nan 8.280 nan 0.000 0.565 50 E N 1.396 121.525 120.200 -0.118 0.000 2.031 50 E HA -0.118 4.232 4.350 0.000 0.000 0.193 50 E C -0.396 175.906 176.600 -0.497 0.000 0.994 50 E CA 1.089 57.229 56.400 -0.432 0.000 0.800 50 E CB 0.199 29.385 29.700 -0.856 0.000 0.752 50 E HN 0.245 nan 8.360 nan 0.000 0.447 51 F N -0.530 119.422 119.950 0.004 0.000 2.404 51 F HA 0.392 4.919 4.527 0.000 0.000 0.339 51 F C 1.094 176.866 175.800 -0.048 0.000 1.105 51 F CA -0.700 57.282 58.000 -0.030 0.000 1.087 51 F CB 1.586 40.585 39.000 -0.002 0.000 1.143 51 F HN -0.079 nan 8.300 nan 0.000 0.491 52 G N 1.169 110.046 108.800 0.129 0.000 3.452 52 G HA2 0.004 3.964 3.960 0.000 0.000 0.258 52 G HA3 0.004 3.964 3.960 0.000 0.000 0.258 52 G C -0.479 174.447 174.900 0.044 0.000 1.305 52 G CA -0.128 44.997 45.100 0.041 0.000 1.514 52 G HN 0.510 nan 8.290 nan 0.000 0.593 53 D N 0.066 120.514 120.400 0.080 0.000 2.280 53 D HA 0.190 4.830 4.640 0.000 0.000 0.236 53 D C 0.142 176.453 176.300 0.018 0.000 1.082 53 D CA -0.545 53.473 54.000 0.030 0.000 0.834 53 D CB 1.240 42.044 40.800 0.007 0.000 1.100 53 D HN 0.034 nan 8.370 nan 0.000 0.486 54 N N 1.621 120.319 118.700 -0.004 0.000 2.200 54 N HA 0.068 4.808 4.740 0.000 0.000 0.224 54 N C 1.124 176.625 175.510 -0.015 0.000 1.179 54 N CA -0.065 52.979 53.050 -0.010 0.000 0.877 54 N CB 0.638 39.117 38.487 -0.014 0.000 1.072 54 N HN 0.244 nan 8.380 nan 0.000 0.519 55 T N -0.050 114.493 114.554 -0.018 0.000 2.536 55 T HA -0.208 4.142 4.350 0.000 0.000 0.263 55 T C 1.124 175.814 174.700 -0.017 0.000 1.115 55 T CA 1.818 63.905 62.100 -0.021 0.000 1.180 55 T CB -0.284 68.566 68.868 -0.029 0.000 0.864 55 T HN 0.344 nan 8.240 nan 0.000 0.419 56 A N 0.878 123.689 122.820 -0.015 0.000 3.181 56 A HA 0.621 4.941 4.320 0.000 0.000 0.293 56 A C 1.124 178.701 177.584 -0.012 0.000 1.346 56 A CA 0.374 52.404 52.037 -0.012 0.000 1.018 56 A CB -1.064 17.930 19.000 -0.009 0.000 1.093 56 A HN 0.903 nan 8.150 nan 0.000 0.629 57 G N -0.908 107.883 108.800 -0.015 0.000 2.512 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.240 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.240 57 G C 0.983 175.867 174.900 -0.027 0.000 1.246 57 G CA -0.109 44.978 45.100 -0.021 0.000 0.919 57 G HN 0.742 nan 8.290 nan 0.000 0.577 58 c N 0.562 119.136 118.600 -0.042 0.000 2.446 58 c HA 0.137 4.707 4.570 0.000 0.000 0.279 58 c C 3.174 177.230 174.090 -0.057 0.000 1.366 58 c CA 2.002 58.289 56.329 -0.069 0.000 1.763 58 c CB -1.528 40.919 42.510 -0.106 0.000 1.929 58 c HN 0.854 nan 8.230 nan 0.000 0.509 59 T N 1.211 115.750 114.554 -0.025 0.000 2.759 59 T HA -0.154 4.196 4.350 0.000 0.000 0.269 59 T C 1.862 176.588 174.700 0.043 0.000 1.042 59 T CA 1.927 64.033 62.100 0.010 0.000 1.140 59 T CB -0.328 68.550 68.868 0.015 0.000 0.864 59 T HN 0.617 nan 8.240 nan 0.000 0.455 60 S N 1.724 117.443 115.700 0.032 0.000 2.442 60 S HA 0.018 4.488 4.470 0.000 0.000 0.236 60 S C 2.484 177.165 174.600 0.136 0.000 1.007 60 S CA 0.673 58.904 58.200 0.053 0.000 0.965 60 S CB -0.481 62.728 63.200 0.015 0.000 0.773 60 S HN 0.628 nan 8.310 nan 0.000 0.504 61 A N 1.324 124.213 122.820 0.114 0.000 2.131 61 A HA 0.366 4.686 4.320 0.000 0.000 0.220 61 A C 1.547 179.317 177.584 0.311 0.000 1.158 61 A CA 1.075 53.212 52.037 0.168 0.000 0.665 61 A CB -1.245 17.748 19.000 -0.011 0.000 0.795 61 A HN 0.909 nan 8.150 nan 0.000 0.460 62 G N -1.056 107.941 108.800 0.328 0.000 2.598 62 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 62 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 62 G C -2.334 172.759 174.900 0.322 0.000 1.302 62 G CA -0.112 45.196 45.100 0.346 0.000 0.903 62 G HN 0.556 nan 8.290 nan 0.000 0.575 63 P HA 0.259 nan 4.420 nan 0.000 0.293 63 P C -0.082 177.165 177.300 -0.088 0.000 1.304 63 P CA -0.514 62.636 63.100 0.084 0.000 0.767 63 P CB 0.300 31.977 31.700 -0.038 0.000 1.247 64 H N -0.867 117.919 119.070 -0.472 0.000 3.001 64 H HA -0.027 4.529 4.556 0.000 0.000 0.334 64 H C -0.022 175.113 175.328 -0.322 0.000 1.034 64 H CA -0.299 55.433 56.048 -0.527 0.000 1.420 64 H CB -0.022 29.508 29.762 -0.388 0.000 1.405 64 H HN 0.281 nan 8.280 nan 0.000 0.593 65 F N 4.040 123.838 119.950 -0.254 0.000 2.533 65 F HA -0.011 4.516 4.527 0.000 0.000 0.378 65 F C 0.215 175.891 175.800 -0.206 0.000 1.070 65 F CA -0.478 57.387 58.000 -0.225 0.000 1.172 65 F CB -0.102 38.797 39.000 -0.168 0.000 1.085 65 F HN 0.460 nan 8.300 nan 0.000 0.552 66 N N 8.080 126.463 118.700 -0.529 0.000 2.697 66 N HA 0.303 5.043 4.740 0.000 0.000 0.253 66 N C -2.217 173.031 175.510 -0.436 0.000 1.604 66 N CA -1.424 51.322 53.050 -0.508 0.000 0.772 66 N CB 0.655 38.843 38.487 -0.499 0.000 1.267 66 N HN 0.272 nan 8.380 nan 0.000 0.510 67 P HA 0.048 nan 4.420 nan 0.000 0.227 67 P C 0.846 178.031 177.300 -0.192 0.000 1.161 67 P CA 0.504 63.403 63.100 -0.335 0.000 0.788 67 P CB 0.657 32.133 31.700 -0.373 0.000 0.822 68 L N -0.370 120.727 121.223 -0.210 0.000 2.627 68 L HA 0.141 4.481 4.340 0.000 0.000 0.232 68 L C 0.274 177.100 176.870 -0.074 0.000 1.150 68 L CA -0.029 54.748 54.840 -0.105 0.000 0.917 68 L CB -0.815 41.189 42.059 -0.091 0.000 1.104 68 L HN -0.114 nan 8.230 nan 0.000 0.445 69 S N -0.266 115.381 115.700 -0.089 0.000 3.614 69 S HA -0.227 4.243 4.470 0.000 0.000 0.360 69 S C 0.616 175.207 174.600 -0.015 0.000 1.023 69 S CA 1.002 59.170 58.200 -0.052 0.000 1.114 69 S CB -1.732 61.447 63.200 -0.036 0.000 0.907 69 S HN 0.745 nan 8.310 nan 0.000 0.470 70 R N 0.654 121.164 120.500 0.018 0.000 2.719 70 R HA 0.748 5.088 4.340 0.000 0.000 0.233 70 R C 0.205 176.574 176.300 0.115 0.000 1.257 70 R CA -0.601 55.523 56.100 0.040 0.000 1.109 70 R CB 0.327 30.628 30.300 0.003 0.000 1.447 70 R HN 0.235 nan 8.270 nan 0.000 0.537 71 K N 0.816 121.219 120.400 0.006 0.000 2.098 71 K HA 0.212 4.532 4.320 0.000 0.000 0.257 71 K C -0.481 175.871 176.600 -0.414 0.000 0.999 71 K CA -0.666 55.585 56.287 -0.059 0.000 0.924 71 K CB 1.112 33.573 32.500 -0.064 0.000 1.028 71 K HN 0.794 nan 8.250 nan 0.000 0.466 72 H N -0.632 118.044 119.070 -0.656 0.000 2.852 72 H HA 0.305 4.861 4.556 0.000 0.000 0.362 72 H C 0.166 175.246 175.328 -0.412 0.000 1.122 72 H CA 1.391 56.912 56.048 -0.879 0.000 1.419 72 H CB 0.561 30.023 29.762 -0.501 0.000 1.401 72 H HN 0.740 nan 8.280 nan 0.000 0.609 73 G N 1.178 109.359 108.800 -1.032 0.000 2.548 73 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 73 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 73 G C -0.516 174.068 174.900 -0.526 0.000 1.349 73 G CA -0.472 44.271 45.100 -0.595 0.000 0.792 73 G HN 0.868 nan 8.290 nan 0.000 0.481 74 G N -0.557 108.100 108.800 -0.238 0.000 2.537 74 G HA2 0.544 4.504 3.960 0.000 0.000 0.273 74 G HA3 0.544 4.504 3.960 0.000 0.000 0.273 74 G C -0.844 174.007 174.900 -0.082 0.000 1.189 74 G CA -0.737 44.296 45.100 -0.110 0.000 0.881 74 G HN 0.370 nan 8.290 nan 0.000 0.535 75 P HA -0.073 nan 4.420 nan 0.000 0.217 75 P C 1.301 178.599 177.300 -0.005 0.000 1.150 75 P CA 1.178 64.278 63.100 0.001 0.000 0.832 75 P CB 0.292 32.017 31.700 0.041 0.000 0.787 76 K N -0.503 119.894 120.400 -0.005 0.000 2.148 76 K HA -0.022 4.298 4.320 0.000 0.000 0.204 76 K C 0.469 177.057 176.600 -0.020 0.000 1.050 76 K CA 0.470 56.754 56.287 -0.005 0.000 0.942 76 K CB -0.527 31.972 32.500 -0.002 0.000 0.724 76 K HN 0.207 nan 8.250 nan 0.000 0.446 77 D N 1.695 122.072 120.400 -0.039 0.000 2.488 77 D HA -0.078 4.562 4.640 0.000 0.000 0.238 77 D C 1.022 177.291 176.300 -0.051 0.000 1.138 77 D CA 0.428 54.396 54.000 -0.053 0.000 0.873 77 D CB 1.190 41.938 40.800 -0.086 0.000 1.183 77 D HN 0.225 nan 8.370 nan 0.000 0.458 78 E N 1.893 122.068 120.200 -0.041 0.000 2.028 78 E HA -0.215 4.135 4.350 0.000 0.000 0.191 78 E C 0.253 176.822 176.600 -0.052 0.000 0.988 78 E CA 0.582 56.962 56.400 -0.034 0.000 0.799 78 E CB 0.164 29.851 29.700 -0.023 0.000 0.755 78 E HN 0.286 nan 8.360 nan 0.000 0.447 79 E N 1.349 121.511 120.200 -0.063 0.000 1.795 79 E HA 0.004 4.354 4.350 0.000 0.000 0.261 79 E C -0.853 175.665 176.600 -0.137 0.000 1.238 79 E CA 0.026 56.376 56.400 -0.083 0.000 1.001 79 E CB -0.127 29.529 29.700 -0.073 0.000 1.065 79 E HN 0.250 nan 8.360 nan 0.000 0.418 80 R N 1.812 122.226 120.500 -0.142 0.000 2.817 80 R HA 0.483 4.823 4.340 0.000 0.000 0.268 80 R C -0.726 175.487 176.300 -0.146 0.000 1.027 80 R CA -0.975 54.995 56.100 -0.217 0.000 0.928 80 R CB 0.756 30.956 30.300 -0.166 0.000 1.228 80 R HN 0.315 nan 8.270 nan 0.000 0.469 81 H N -0.288 118.716 119.070 -0.110 0.000 2.629 81 H HA 0.085 4.641 4.556 0.000 0.000 0.357 81 H C 1.091 176.329 175.328 -0.150 0.000 1.121 81 H CA -0.718 55.262 56.048 -0.114 0.000 1.406 81 H CB 1.684 31.438 29.762 -0.013 0.000 1.456 81 H HN 0.268 nan 8.280 nan 0.000 0.579 82 V N 2.618 122.442 119.914 -0.150 0.000 2.392 82 V HA -0.228 3.892 4.120 0.000 0.000 0.249 82 V C 2.246 178.311 176.094 -0.048 0.000 1.059 82 V CA 2.355 64.505 62.300 -0.250 0.000 1.051 82 V CB -0.655 30.798 31.823 -0.617 0.000 0.658 82 V HN 1.071 nan 8.190 nan 0.000 0.455 83 G N -0.935 107.884 108.800 0.032 0.000 2.920 83 G HA2 -0.053 3.907 3.960 0.000 0.000 0.208 83 G HA3 -0.053 3.907 3.960 0.000 0.000 0.208 83 G C 0.179 175.147 174.900 0.113 0.000 1.159 83 G CA -0.114 45.061 45.100 0.125 0.000 0.784 83 G HN 0.441 nan 8.290 nan 0.000 0.535 84 D N 0.907 121.396 120.400 0.149 0.000 2.416 84 D HA 0.164 4.804 4.640 0.000 0.000 0.240 84 D C 1.205 177.594 176.300 0.148 0.000 1.250 84 D CA -0.001 54.130 54.000 0.218 0.000 0.967 84 D CB 1.112 41.956 40.800 0.073 0.000 1.059 84 D HN 0.117 nan 8.370 nan 0.000 0.512 85 L N 1.300 122.608 121.223 0.141 0.000 2.611 85 L HA 0.172 4.512 4.340 0.000 0.000 0.229 85 L C 1.623 178.579 176.870 0.143 0.000 1.137 85 L CA -0.027 54.873 54.840 0.099 0.000 0.901 85 L CB -0.279 41.791 42.059 0.019 0.000 1.098 85 L HN 0.558 nan 8.230 nan 0.000 0.456 86 G N 0.681 109.574 108.800 0.154 0.000 2.523 86 G HA2 -0.265 3.695 3.960 0.000 0.000 0.271 86 G HA3 -0.265 3.695 3.960 0.000 0.000 0.271 86 G C -0.133 174.836 174.900 0.115 0.000 1.146 86 G CA -0.315 44.871 45.100 0.143 0.000 0.961 86 G HN 0.281 nan 8.290 nan 0.000 0.549 87 N N 0.057 118.823 118.700 0.110 0.000 2.362 87 N HA 0.658 5.398 4.740 0.000 0.000 0.299 87 N C -0.194 175.339 175.510 0.038 0.000 1.170 87 N CA 0.326 53.426 53.050 0.083 0.000 0.825 87 N CB 2.129 40.652 38.487 0.059 0.000 1.299 87 N HN 1.331 nan 8.380 nan 0.000 0.502 88 V N -1.748 118.152 119.914 -0.023 0.000 2.680 88 V HA 0.666 4.786 4.120 0.000 0.000 0.309 88 V C -0.028 176.049 176.094 -0.028 0.000 1.052 88 V CA -0.566 61.656 62.300 -0.130 0.000 0.908 88 V CB 1.584 33.161 31.823 -0.410 0.000 1.001 88 V HN 0.507 nan 8.190 nan 0.000 0.431 89 T N 3.788 118.322 114.554 -0.034 0.000 2.771 89 T HA 0.753 5.103 4.350 0.000 0.000 0.281 89 T C 0.103 174.813 174.700 0.018 0.000 0.982 89 T CA 0.141 62.244 62.100 0.005 0.000 0.978 89 T CB 1.266 70.131 68.868 -0.006 0.000 0.930 89 T HN 1.339 nan 8.240 nan 0.000 0.447 90 A N 3.650 126.513 122.820 0.072 0.000 2.276 90 A HA 0.629 4.949 4.320 0.000 0.000 0.316 90 A C 0.057 177.665 177.584 0.039 0.000 1.229 90 A CA -0.934 51.143 52.037 0.066 0.000 0.851 90 A CB 0.396 19.485 19.000 0.149 0.000 1.165 90 A HN 0.839 nan 8.150 nan 0.000 0.513 91 D N 2.498 122.909 120.400 0.018 0.000 2.312 91 D HA 0.205 4.845 4.640 0.000 0.000 0.248 91 D C 0.818 177.126 176.300 0.014 0.000 1.086 91 D CA -0.628 53.379 54.000 0.012 0.000 0.948 91 D CB 0.698 41.500 40.800 0.003 0.000 1.162 91 D HN 0.324 nan 8.370 nan 0.000 0.446 92 K N 1.808 122.215 120.400 0.011 0.000 2.054 92 K HA -0.299 4.021 4.320 0.000 0.000 0.227 92 K C 0.882 177.488 176.600 0.011 0.000 1.019 92 K CA 2.559 58.853 56.287 0.011 0.000 0.978 92 K CB -1.540 30.964 32.500 0.006 0.000 0.782 92 K HN 0.706 nan 8.250 nan 0.000 0.454 93 D N -0.434 119.970 120.400 0.006 0.000 2.332 93 D HA 0.258 4.898 4.640 0.000 0.000 0.244 93 D C 0.957 177.258 176.300 0.001 0.000 1.136 93 D CA 0.695 54.697 54.000 0.003 0.000 0.884 93 D CB 0.050 40.850 40.800 0.000 0.000 0.906 93 D HN 0.557 nan 8.370 nan 0.000 0.520 94 G N -0.604 108.199 108.800 0.006 0.000 2.176 94 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 94 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 94 G C 0.189 175.081 174.900 -0.014 0.000 0.979 94 G CA -0.007 45.094 45.100 0.002 0.000 0.641 94 G HN 0.384 nan 8.290 nan 0.000 0.530 95 V N 1.149 121.056 119.914 -0.013 0.000 2.465 95 V HA 0.702 4.822 4.120 0.000 0.000 0.279 95 V C 0.594 176.671 176.094 -0.028 0.000 1.045 95 V CA 0.311 62.596 62.300 -0.025 0.000 0.938 95 V CB 1.493 33.305 31.823 -0.017 0.000 0.986 95 V HN 1.242 nan 8.190 nan 0.000 0.467 96 A N 4.489 127.277 122.820 -0.052 0.000 2.360 96 A HA 0.502 4.822 4.320 0.000 0.000 0.309 96 A C -0.414 177.123 177.584 -0.080 0.000 1.311 96 A CA -0.616 51.380 52.037 -0.068 0.000 0.805 96 A CB 0.282 19.220 19.000 -0.105 0.000 1.144 96 A HN 0.738 nan 8.150 nan 0.000 0.486 97 D N 2.855 123.224 120.400 -0.051 0.000 2.453 97 D HA 0.228 4.868 4.640 0.000 0.000 0.223 97 D C 0.142 176.417 176.300 -0.042 0.000 1.183 97 D CA 0.387 54.367 54.000 -0.033 0.000 0.933 97 D CB 1.104 41.900 40.800 -0.007 0.000 1.038 97 D HN 0.247 nan 8.370 nan 0.000 0.513 98 V N 1.849 121.718 119.914 -0.074 0.000 2.572 98 V HA 0.158 4.278 4.120 0.000 0.000 0.291 98 V C 0.858 176.966 176.094 0.023 0.000 1.039 98 V CA 0.188 62.432 62.300 -0.095 0.000 1.055 98 V CB 1.297 32.997 31.823 -0.205 0.000 0.969 98 V HN 0.445 nan 8.190 nan 0.000 0.482 99 S N 6.009 121.727 115.700 0.029 0.000 2.385 99 S HA 0.523 4.993 4.470 0.000 0.000 0.191 99 S C -0.859 173.779 174.600 0.065 0.000 1.196 99 S CA -0.563 57.684 58.200 0.078 0.000 1.178 99 S CB -0.070 63.160 63.200 0.050 0.000 1.258 99 S HN 0.527 nan 8.310 nan 0.000 0.430 100 I N 2.384 123.011 120.570 0.095 0.000 2.707 100 I HA 0.572 4.742 4.170 0.000 0.000 0.309 100 I C 0.060 176.237 176.117 0.100 0.000 1.001 100 I CA -0.794 60.566 61.300 0.099 0.000 1.129 100 I CB 2.042 40.130 38.000 0.147 0.000 1.308 100 I HN 0.542 nan 8.210 nan 0.000 0.466 101 E N 2.845 123.097 120.200 0.086 0.000 2.263 101 E HA 0.373 4.723 4.350 0.000 0.000 0.268 101 E C -1.909 174.744 176.600 0.088 0.000 0.884 101 E CA -0.512 55.940 56.400 0.086 0.000 0.766 101 E CB 2.167 31.902 29.700 0.058 0.000 1.196 101 E HN 0.578 nan 8.360 nan 0.000 0.416 102 D N 1.371 121.834 120.400 0.106 0.000 2.671 102 D HA 0.382 5.022 4.640 0.000 0.000 0.232 102 D C -0.442 175.920 176.300 0.103 0.000 1.114 102 D CA -0.444 53.618 54.000 0.102 0.000 0.858 102 D CB 2.083 42.955 40.800 0.120 0.000 1.544 102 D HN 0.232 nan 8.370 nan 0.000 0.471 103 S N 0.495 116.249 115.700 0.089 0.000 2.520 103 S HA 0.078 4.548 4.470 0.000 0.000 0.219 103 S C 1.531 176.198 174.600 0.112 0.000 1.028 103 S CA -0.222 58.032 58.200 0.089 0.000 0.921 103 S CB 0.605 63.844 63.200 0.065 0.000 0.844 103 S HN 0.372 nan 8.310 nan 0.000 0.495 104 V N 3.164 123.145 119.914 0.112 0.000 2.379 104 V HA 0.109 4.229 4.120 0.000 0.000 0.243 104 V C 1.227 177.440 176.094 0.199 0.000 1.035 104 V CA 0.735 63.118 62.300 0.138 0.000 1.035 104 V CB -0.596 31.255 31.823 0.045 0.000 0.673 104 V HN 0.582 nan 8.190 nan 0.000 0.457 105 I N -1.060 119.599 120.570 0.148 0.000 2.938 105 I HA 0.435 4.605 4.170 0.000 0.000 0.285 105 I C 0.106 176.341 176.117 0.196 0.000 1.182 105 I CA 0.619 62.024 61.300 0.175 0.000 1.388 105 I CB 0.715 38.813 38.000 0.164 0.000 1.390 105 I HN 0.126 nan 8.210 nan 0.000 0.600 106 S N 3.146 118.958 115.700 0.187 0.000 2.550 106 S HA 0.502 4.972 4.470 0.000 0.000 0.270 106 S C -0.137 174.506 174.600 0.072 0.000 1.145 106 S CA -0.876 57.405 58.200 0.135 0.000 0.852 106 S CB 1.520 64.800 63.200 0.133 0.000 1.119 106 S HN 0.703 nan 8.310 nan 0.000 0.465 107 L N 2.799 124.050 121.223 0.047 0.000 2.653 107 L HA 0.342 4.682 4.340 0.000 0.000 0.232 107 L C 0.019 176.893 176.870 0.007 0.000 1.169 107 L CA -0.048 54.791 54.840 -0.001 0.000 0.951 107 L CB -0.348 41.718 42.059 0.012 0.000 1.181 107 L HN 0.656 nan 8.230 nan 0.000 0.460 108 S N -1.767 113.950 115.700 0.028 0.000 2.548 108 S HA 0.752 5.223 4.470 0.000 0.000 0.278 108 S C -0.228 174.392 174.600 0.033 0.000 1.150 108 S CA -0.215 57.999 58.200 0.022 0.000 0.907 108 S CB 2.117 65.327 63.200 0.017 0.000 1.108 108 S HN 0.387 nan 8.310 nan 0.000 0.459 109 G N 2.691 111.509 108.800 0.030 0.000 2.508 109 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 109 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 109 G C 0.158 175.102 174.900 0.074 0.000 1.287 109 G CA 0.721 45.840 45.100 0.031 0.000 0.916 109 G HN 0.968 nan 8.290 nan 0.000 0.574 110 D N -0.861 119.579 120.400 0.067 0.000 2.133 110 D HA -0.082 4.558 4.640 0.000 0.000 0.195 110 D C 1.872 178.366 176.300 0.324 0.000 0.997 110 D CA 1.954 56.044 54.000 0.150 0.000 0.840 110 D CB -0.143 40.720 40.800 0.105 0.000 0.947 110 D HN 0.576 nan 8.370 nan 0.000 0.452 111 H N -1.178 117.964 119.070 0.120 0.000 2.533 111 H HA 0.139 4.695 4.556 0.000 0.000 0.271 111 H C 0.286 175.769 175.328 0.258 0.000 1.000 111 H CA -0.849 55.315 56.048 0.194 0.000 1.149 111 H CB 0.014 29.837 29.762 0.102 0.000 1.375 111 H HN 0.152 nan 8.280 nan 0.000 0.582 112 C N 2.667 122.120 119.300 0.255 0.000 2.601 112 C HA -0.017 4.443 4.460 0.000 0.000 0.405 112 C C 2.134 177.091 174.990 -0.054 0.000 1.441 112 C CA -0.256 58.812 59.018 0.083 0.000 1.555 112 C CB -1.717 26.040 27.740 0.029 0.000 2.450 112 C HN 0.627 nan 8.230 nan 0.000 0.614 113 I N 4.611 125.112 120.570 -0.115 0.000 3.603 113 I HA 0.282 4.452 4.170 0.000 0.000 0.297 113 I C 0.742 176.665 176.117 -0.324 0.000 1.269 113 I CA 0.134 61.255 61.300 -0.297 0.000 1.361 113 I CB -0.314 37.550 38.000 -0.228 0.000 1.063 113 I HN 0.476 nan 8.210 nan 0.000 0.448 114 I N 3.382 123.806 120.570 -0.244 0.000 2.618 114 I HA 0.159 4.329 4.170 0.000 0.000 0.284 114 I C 1.475 177.484 176.117 -0.180 0.000 1.146 114 I CA 1.269 62.440 61.300 -0.215 0.000 1.425 114 I CB 0.527 38.439 38.000 -0.147 0.000 1.383 114 I HN 0.546 nan 8.210 nan 0.000 0.562 115 G N 4.977 113.682 108.800 -0.159 0.000 2.176 115 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 115 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 115 G C 0.308 175.132 174.900 -0.126 0.000 0.979 115 G CA -0.323 44.708 45.100 -0.116 0.000 0.641 115 G HN 0.603 nan 8.290 nan 0.000 0.530 116 R N -0.381 120.004 120.500 -0.192 0.000 2.875 116 R HA 0.673 5.013 4.340 0.000 0.000 0.251 116 R C -0.505 175.714 176.300 -0.135 0.000 1.123 116 R CA -0.468 55.514 56.100 -0.197 0.000 1.064 116 R CB 0.879 30.947 30.300 -0.386 0.000 1.205 116 R HN 0.102 nan 8.270 nan 0.000 0.503 117 T N 1.915 116.421 114.554 -0.079 0.000 2.767 117 T HA 0.249 4.599 4.350 0.000 0.000 0.288 117 T C -0.478 174.213 174.700 -0.015 0.000 0.963 117 T CA -0.511 61.566 62.100 -0.038 0.000 1.019 117 T CB 0.777 69.633 68.868 -0.019 0.000 0.923 117 T HN 0.140 nan 8.240 nan 0.000 0.468 118 L N 4.916 126.134 121.223 -0.009 0.000 2.375 118 L HA 0.706 5.046 4.340 0.000 0.000 0.271 118 L C -0.913 175.965 176.870 0.013 0.000 1.107 118 L CA -0.124 54.721 54.840 0.008 0.000 0.806 118 L CB 1.063 43.161 42.059 0.065 0.000 1.146 118 L HN 0.435 nan 8.230 nan 0.000 0.447 119 V N 5.111 125.050 119.914 0.041 0.000 2.655 119 V HA 0.362 4.482 4.120 0.000 0.000 0.301 119 V C -0.702 175.546 176.094 0.256 0.000 1.082 119 V CA -0.699 61.644 62.300 0.072 0.000 0.899 119 V CB 1.911 33.694 31.823 -0.066 0.000 1.014 119 V HN 0.595 nan 8.190 nan 0.000 0.429 120 V N 5.083 125.131 119.914 0.222 0.000 2.617 120 V HA 0.608 4.728 4.120 0.000 0.000 0.298 120 V C -0.389 175.803 176.094 0.164 0.000 1.048 120 V CA -0.113 62.361 62.300 0.291 0.000 0.964 120 V CB 1.608 33.525 31.823 0.155 0.000 1.004 120 V HN 0.891 nan 8.190 nan 0.000 0.466 121 H N 3.079 122.251 119.070 0.169 0.000 2.710 121 H HA 0.308 4.864 4.556 0.000 0.000 0.361 121 H C 0.475 175.959 175.328 0.260 0.000 1.175 121 H CA -0.131 56.041 56.048 0.206 0.000 1.206 121 H CB 2.314 32.240 29.762 0.272 0.000 1.750 121 H HN 0.863 nan 8.280 nan 0.000 0.553 122 E N 1.815 122.191 120.200 0.294 0.000 2.001 122 E HA -0.109 4.241 4.350 0.000 0.000 0.195 122 E C -0.202 176.580 176.600 0.304 0.000 1.002 122 E CA 1.212 57.766 56.400 0.257 0.000 0.819 122 E CB 0.304 30.101 29.700 0.161 0.000 0.769 122 E HN 0.439 nan 8.360 nan 0.000 0.454 123 K N -0.260 120.275 120.400 0.225 0.000 2.419 123 K HA 0.522 4.842 4.320 0.000 0.000 0.246 123 K C -0.486 176.164 176.600 0.084 0.000 1.037 123 K CA -0.449 55.897 56.287 0.098 0.000 0.982 123 K CB 1.094 33.646 32.500 0.086 0.000 1.283 123 K HN 0.140 nan 8.250 nan 0.000 0.500 124 A N 1.016 123.839 122.820 0.005 0.000 2.340 124 A HA 0.089 4.409 4.320 0.000 0.000 0.268 124 A C -0.579 177.059 177.584 0.089 0.000 1.100 124 A CA -0.303 51.748 52.037 0.024 0.000 0.803 124 A CB 0.314 19.300 19.000 -0.023 0.000 1.043 124 A HN 0.666 nan 8.150 nan 0.000 0.488 125 D N 1.051 121.530 120.400 0.132 0.000 2.343 125 D HA 0.155 4.795 4.640 0.000 0.000 0.255 125 D C 0.431 176.819 176.300 0.147 0.000 1.187 125 D CA -0.081 54.036 54.000 0.196 0.000 0.875 125 D CB 0.933 41.940 40.800 0.346 0.000 1.136 125 D HN 0.517 nan 8.370 nan 0.000 0.469 126 D N 3.988 124.463 120.400 0.126 0.000 2.352 126 D HA -0.088 4.552 4.640 0.000 0.000 0.232 126 D C 1.065 177.419 176.300 0.088 0.000 1.055 126 D CA -0.070 53.981 54.000 0.085 0.000 0.891 126 D CB -0.538 40.297 40.800 0.058 0.000 0.897 126 D HN 0.561 nan 8.370 nan 0.000 0.529 127 L N -1.183 120.121 121.223 0.135 0.000 3.843 127 L HA -0.257 4.083 4.340 0.000 0.000 0.411 127 L C 1.442 178.315 176.870 0.005 0.000 1.205 127 L CA 0.224 55.097 54.840 0.055 0.000 0.945 127 L CB -2.193 39.878 42.059 0.019 0.000 1.929 127 L HN 0.452 nan 8.230 nan 0.000 0.934 128 G N -0.639 108.221 108.800 0.100 0.000 2.212 128 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 128 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 128 G C 0.687 175.598 174.900 0.018 0.000 0.978 128 G CA 0.672 45.809 45.100 0.061 0.000 0.632 128 G HN 0.524 nan 8.290 nan 0.000 0.537 129 K N 0.781 121.191 120.400 0.016 0.000 2.520 129 K HA 0.326 4.646 4.320 0.000 0.000 0.205 129 K C 2.123 178.729 176.600 0.010 0.000 1.035 129 K CA 0.340 56.630 56.287 0.006 0.000 1.188 129 K CB 0.354 32.856 32.500 0.003 0.000 0.894 129 K HN 0.312 nan 8.250 nan 0.000 0.497 130 G N 0.625 109.434 108.800 0.016 0.000 2.464 130 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 130 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 130 G C 1.135 176.038 174.900 0.006 0.000 1.138 130 G CA 0.658 45.766 45.100 0.013 0.000 0.793 130 G HN 0.436 nan 8.290 nan 0.000 0.539 131 G N 0.430 109.232 108.800 0.002 0.000 2.299 131 G HA2 -0.338 3.622 3.960 0.000 0.000 0.237 131 G HA3 -0.338 3.622 3.960 0.000 0.000 0.237 131 G C 0.633 175.532 174.900 -0.002 0.000 1.027 131 G CA 0.631 45.731 45.100 -0.001 0.000 0.619 131 G HN 1.033 nan 8.290 nan 0.000 0.513 132 N N 1.108 119.807 118.700 -0.002 0.000 2.379 132 N HA 0.447 5.187 4.740 0.000 0.000 0.260 132 N C 1.087 176.592 175.510 -0.009 0.000 1.254 132 N CA 0.487 53.534 53.050 -0.004 0.000 0.958 132 N CB 0.652 39.137 38.487 -0.003 0.000 1.208 132 N HN 0.300 nan 8.380 nan 0.000 0.532 133 E N -0.104 120.090 120.200 -0.010 0.000 2.051 133 E HA -0.258 4.092 4.350 0.000 0.000 0.192 133 E C 1.366 177.952 176.600 -0.024 0.000 0.991 133 E CA 1.590 57.981 56.400 -0.014 0.000 0.799 133 E CB -0.258 29.435 29.700 -0.011 0.000 0.748 133 E HN 0.731 nan 8.360 nan 0.000 0.449 134 E N -0.229 119.955 120.200 -0.027 0.000 2.204 134 E HA -0.098 4.252 4.350 0.000 0.000 0.194 134 E C 1.895 178.453 176.600 -0.071 0.000 0.989 134 E CA 1.097 57.469 56.400 -0.047 0.000 0.824 134 E CB -0.486 29.194 29.700 -0.034 0.000 0.756 134 E HN 0.226 nan 8.360 nan 0.000 0.477 135 S N -1.335 114.340 115.700 -0.042 0.000 2.419 135 S HA -0.113 4.357 4.470 0.000 0.000 0.233 135 S C 1.740 176.333 174.600 -0.010 0.000 1.016 135 S CA 1.586 59.769 58.200 -0.028 0.000 0.974 135 S CB -0.361 62.842 63.200 0.005 0.000 0.786 135 S HN 0.329 nan 8.310 nan 0.000 0.492 136 T N 1.085 115.626 114.554 -0.022 0.000 3.085 136 T HA 0.134 4.484 4.350 0.000 0.000 0.263 136 T C 1.477 176.165 174.700 -0.021 0.000 1.127 136 T CA 0.748 62.841 62.100 -0.011 0.000 1.103 136 T CB 0.053 68.911 68.868 -0.016 0.000 0.921 136 T HN 0.451 nan 8.240 nan 0.000 0.510 137 K N 0.182 120.520 120.400 -0.104 0.000 2.324 137 K HA 0.080 4.400 4.320 0.000 0.000 0.222 137 K C 2.502 178.798 176.600 -0.507 0.000 1.107 137 K CA 0.916 57.111 56.287 -0.154 0.000 0.873 137 K CB 0.023 32.445 32.500 -0.129 0.000 1.270 137 K HN 0.213 nan 8.250 nan 0.000 0.456 138 T N -2.475 111.748 114.554 -0.552 0.000 3.037 138 T HA 0.181 4.531 4.350 0.000 0.000 0.251 138 T C 1.359 175.562 174.700 -0.828 0.000 1.079 138 T CA 0.690 62.363 62.100 -0.713 0.000 1.067 138 T CB 0.637 69.348 68.868 -0.262 0.000 0.948 138 T HN 0.415 nan 8.240 nan 0.000 0.496 139 G N 2.196 110.564 108.800 -0.720 0.000 2.143 139 G HA2 -0.345 3.615 3.960 0.000 0.000 0.249 139 G HA3 -0.345 3.615 3.960 0.000 0.000 0.249 139 G C 0.388 175.246 174.900 -0.069 0.000 0.981 139 G CA 0.171 45.088 45.100 -0.305 0.000 0.665 139 G HN 0.720 nan 8.290 nan 0.000 0.528 140 N N -1.741 116.908 118.700 -0.084 0.000 2.693 140 N HA -0.270 4.471 4.740 0.000 0.000 0.249 140 N C 1.470 177.009 175.510 0.049 0.000 1.119 140 N CA 0.971 54.018 53.050 -0.005 0.000 0.717 140 N CB -0.860 37.632 38.487 0.008 0.000 1.071 140 N HN 1.401 nan 8.380 nan 0.000 0.555 141 A N 0.110 122.970 122.820 0.066 0.000 2.238 141 A HA 0.493 4.813 4.320 0.000 0.000 0.208 141 A C 1.570 179.322 177.584 0.281 0.000 1.177 141 A CA 1.287 53.415 52.037 0.152 0.000 0.804 141 A CB -0.232 18.850 19.000 0.136 0.000 0.823 141 A HN 0.909 nan 8.150 nan 0.000 0.482 142 G N -0.327 108.622 108.800 0.248 0.000 2.584 142 G HA2 -0.074 3.886 3.960 0.000 0.000 0.229 142 G HA3 -0.074 3.886 3.960 0.000 0.000 0.229 142 G C 0.389 175.469 174.900 0.301 0.000 1.320 142 G CA 0.225 45.464 45.100 0.232 0.000 0.891 142 G HN 1.710 nan 8.290 nan 0.000 0.573 143 S N -0.420 115.375 115.700 0.158 0.000 2.596 143 S HA 0.545 5.015 4.470 0.000 0.000 0.260 143 S C 0.477 175.014 174.600 -0.105 0.000 1.336 143 S CA 0.461 58.692 58.200 0.052 0.000 0.993 143 S CB 0.866 64.085 63.200 0.030 0.000 0.923 143 S HN 0.828 nan 8.310 nan 0.000 0.567 144 R N 1.181 121.574 120.500 -0.178 0.000 2.204 144 R HA 0.368 4.708 4.340 0.000 0.000 0.341 144 R C 0.577 176.777 176.300 -0.166 0.000 1.035 144 R CA -0.314 55.594 56.100 -0.319 0.000 0.887 144 R CB 0.450 30.582 30.300 -0.280 0.000 1.114 144 R HN 0.622 nan 8.270 nan 0.000 0.473 145 L N 1.382 122.521 121.223 -0.141 0.000 2.049 145 L HA 0.139 4.479 4.340 0.000 0.000 0.203 145 L C 0.860 177.687 176.870 -0.072 0.000 1.074 145 L CA 0.889 55.683 54.840 -0.078 0.000 0.749 145 L CB -0.003 42.017 42.059 -0.065 0.000 0.907 145 L HN 0.580 nan 8.230 nan 0.000 0.439 146 A N -1.301 121.476 122.820 -0.073 0.000 2.549 146 A HA 0.597 4.917 4.320 0.000 0.000 0.297 146 A C -1.028 176.531 177.584 -0.040 0.000 1.061 146 A CA -0.604 51.402 52.037 -0.051 0.000 0.690 146 A CB 1.383 20.359 19.000 -0.040 0.000 1.287 146 A HN 0.356 nan 8.150 nan 0.000 0.402 147 c N -0.582 117.996 118.600 -0.037 0.000 3.318 147 c HA 1.065 5.635 4.570 0.000 0.000 0.322 147 c C 0.090 174.169 174.090 -0.017 0.000 1.398 147 c CA -0.052 56.258 56.329 -0.031 0.000 1.339 147 c CB 1.244 43.705 42.510 -0.080 0.000 1.668 147 c HN 2.365 nan 8.230 nan 0.000 0.462 148 G N -0.079 108.716 108.800 -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 -1.670 173.224 174.900 -0.010 0.000 1.467 148 G CA -0.462 44.634 45.100 -0.005 0.000 0.852 148 G HN 1.257 nan 8.290 nan 0.000 0.521 149 V N 1.624 121.527 119.914 -0.018 0.000 2.530 149 V HA 0.277 4.397 4.120 0.000 0.000 0.282 149 V C 0.671 176.739 176.094 -0.043 0.000 1.048 149 V CA -0.270 62.010 62.300 -0.033 0.000 0.997 149 V CB 1.194 32.998 31.823 -0.031 0.000 0.987 149 V HN 0.545 nan 8.190 nan 0.000 0.477 150 I N 4.243 124.762 120.570 -0.086 0.000 2.471 150 I HA 0.447 4.617 4.170 0.000 0.000 0.286 150 I C 0.925 176.967 176.117 -0.126 0.000 1.079 150 I CA 0.590 61.809 61.300 -0.135 0.000 1.398 150 I CB 0.816 38.634 38.000 -0.302 0.000 1.403 150 I HN 0.749 nan 8.210 nan 0.000 0.530 151 G N 6.578 115.326 108.800 -0.085 0.000 2.498 151 G HA2 0.653 4.613 3.960 0.000 0.000 0.312 151 G HA3 0.653 4.613 3.960 0.000 0.000 0.312 151 G C -0.586 174.284 174.900 -0.051 0.000 1.230 151 G CA -0.785 44.279 45.100 -0.061 0.000 0.968 151 G HN 0.464 nan 8.290 nan 0.000 0.481 152 I N 1.246 121.792 120.570 -0.040 0.000 2.556 152 I HA 0.355 4.525 4.170 0.000 0.000 0.284 152 I C 0.871 176.987 176.117 -0.003 0.000 1.114 152 I CA 0.030 61.317 61.300 -0.022 0.000 1.418 152 I CB 1.137 39.126 38.000 -0.018 0.000 1.394 152 I HN 0.503 nan 8.210 nan 0.000 0.552 153 A N 6.260 129.088 122.820 0.014 0.000 2.350 153 A HA 0.485 4.805 4.320 0.000 0.000 0.318 153 A C -0.323 177.280 177.584 0.031 0.000 1.132 153 A CA -0.585 51.466 52.037 0.023 0.000 0.811 153 A CB 1.435 20.455 19.000 0.034 0.000 1.313 153 A HN 0.735 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.819 119.800 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