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 3nth_1_A DATA FIRST_RESID 2347 DATA SEQUENCE ELHNCVVVQF DGPMSFYVQM ESDVPALEQM TDKLLDAEQD LPAFSDLKEG DATA SEQUENCE ALCVAQFPED EVFYRAQIRK VLDDGKCEVH FIDFGNNAVT QQFRQLPEEL DATA SEQUENCE AKPARYSRHC ELDASTISKC DAALLQSFID TRFSETFQVE ILATKGTGTH DATA SEQUENCE VVRLFYQSKN ISEKLQE 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 2347 E HA 0.000 nan 4.350 nan 0.000 0.291 2347 E C 0.000 176.389 176.600 -0.352 0.000 1.382 2347 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 2347 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 2348 L N 1.879 122.861 121.223 -0.402 0.000 2.325 2348 L HA 0.678 5.028 4.340 0.017 0.000 0.281 2348 L C -0.283 176.356 176.870 -0.386 0.000 1.004 2348 L CA -1.188 53.458 54.840 -0.323 0.000 0.823 2348 L CB 1.285 43.218 42.059 -0.210 0.000 1.236 2348 L HN 0.537 nan 8.230 nan 0.000 0.415 2349 H N 0.850 119.954 119.070 0.057 0.000 2.457 2349 H HA 0.492 5.050 4.556 0.003 0.000 0.335 2349 H C -0.354 175.032 175.328 0.097 0.000 1.115 2349 H CA -0.907 55.176 56.048 0.060 0.000 1.219 2349 H CB 0.661 30.451 29.762 0.048 0.000 1.471 2349 H HN 0.433 nan 8.280 nan 0.000 0.491 2350 N N 1.088 119.901 118.700 0.188 0.000 2.508 2350 N HA 0.369 5.119 4.740 0.017 0.000 0.264 2350 N C -0.499 175.128 175.510 0.194 0.000 1.216 2350 N CA -0.094 53.060 53.050 0.173 0.000 0.943 2350 N CB 0.595 39.154 38.487 0.122 0.000 1.113 2350 N HN 0.812 nan 8.380 nan 0.000 0.447 2351 C N -1.536 117.897 119.300 0.221 0.000 3.272 2351 C HA 0.825 5.295 4.460 0.017 0.000 0.363 2351 C C -1.233 173.892 174.990 0.225 0.000 1.514 2351 C CA -1.114 58.025 59.018 0.202 0.000 1.185 2351 C CB 0.366 28.233 27.740 0.211 0.000 1.716 2351 C HN 0.595 nan 8.230 nan 0.000 0.440 2352 V N -0.669 119.348 119.914 0.172 0.000 2.623 2352 V HA 0.767 4.897 4.120 0.017 0.000 0.304 2352 V C -0.607 175.534 176.094 0.078 0.000 1.054 2352 V CA -0.415 61.969 62.300 0.141 0.000 0.882 2352 V CB 0.993 32.898 31.823 0.136 0.000 1.002 2352 V HN 1.029 nan 8.190 nan 0.000 0.424 2353 V N 6.148 126.022 119.914 -0.067 0.000 2.387 2353 V HA 0.145 4.275 4.120 0.017 0.000 0.260 2353 V C 1.438 177.573 176.094 0.067 0.000 1.054 2353 V CA 0.640 62.938 62.300 -0.002 0.000 0.967 2353 V CB 0.859 32.560 31.823 -0.204 0.000 1.036 2353 V HN 1.077 nan 8.190 nan 0.000 0.481 2354 V N 1.960 121.956 119.914 0.137 0.000 2.825 2354 V HA 0.198 4.328 4.120 0.017 0.000 0.246 2354 V C 0.535 176.708 176.094 0.132 0.000 1.068 2354 V CA 0.721 63.094 62.300 0.122 0.000 1.088 2354 V CB 0.104 31.995 31.823 0.114 0.000 0.733 2354 V HN 0.716 nan 8.190 nan 0.000 0.468 2355 Q N -0.394 119.531 119.800 0.207 0.000 2.331 2355 Q HA 0.611 4.961 4.340 0.017 0.000 0.272 2355 Q C -1.894 174.335 176.000 0.382 0.000 1.062 2355 Q CA -0.652 55.288 55.803 0.228 0.000 0.806 2355 Q CB 2.140 30.948 28.738 0.117 0.000 1.312 2355 Q HN 0.381 nan 8.270 nan 0.000 0.431 2356 F N 2.771 122.807 119.950 0.144 0.000 2.547 2356 F HA 0.479 5.015 4.527 0.015 0.000 0.316 2356 F C -0.348 175.524 175.800 0.120 0.000 1.121 2356 F CA -0.457 57.624 58.000 0.135 0.000 0.911 2356 F CB 2.069 41.081 39.000 0.020 0.000 1.179 2356 F HN 0.669 nan 8.300 nan 0.000 0.443 2357 D N 3.287 123.661 120.400 -0.043 0.000 2.527 2357 D HA 0.377 5.027 4.640 0.017 0.000 0.224 2357 D C 0.460 176.735 176.300 -0.042 0.000 1.217 2357 D CA 0.476 54.499 54.000 0.037 0.000 0.819 2357 D CB 1.035 41.871 40.800 0.059 0.000 1.061 2357 D HN 0.779 nan 8.370 nan 0.000 0.515 2358 G N 1.750 110.363 108.800 -0.312 0.000 2.353 2358 G HA2 -0.068 3.901 3.960 0.017 0.000 0.424 2358 G HA3 -0.068 3.901 3.960 0.017 0.000 0.424 2358 G C -2.532 172.022 174.900 -0.577 0.000 1.320 2358 G CA -0.693 44.290 45.100 -0.196 0.000 0.995 2358 G HN -0.242 nan 8.290 nan 0.000 0.580 2359 P HA 0.069 nan 4.420 nan 0.000 0.241 2359 P C 1.453 178.801 177.300 0.080 0.000 1.191 2359 P CA 0.791 63.825 63.100 -0.110 0.000 0.771 2359 P CB 0.219 31.941 31.700 0.037 0.000 0.929 2360 M N -0.822 118.799 119.600 0.035 0.000 2.501 2360 M HA 0.171 4.661 4.480 0.017 0.000 0.261 2360 M C 0.485 176.842 176.300 0.094 0.000 1.129 2360 M CA 0.531 55.872 55.300 0.069 0.000 1.126 2360 M CB 0.139 32.760 32.600 0.035 0.000 1.359 2360 M HN -0.258 nan 8.290 nan 0.000 0.471 2361 S N 0.652 116.391 115.700 0.065 0.000 2.673 2361 S HA 0.565 5.045 4.470 0.017 0.000 0.256 2361 S C -1.378 173.140 174.600 -0.137 0.000 1.141 2361 S CA -0.823 57.391 58.200 0.023 0.000 1.109 2361 S CB -0.124 63.122 63.200 0.076 0.000 1.101 2361 S HN 0.209 nan 8.310 nan 0.000 0.471 2362 F N 1.685 121.278 119.950 -0.595 0.000 2.685 2362 F HA 0.840 5.376 4.527 0.015 0.000 0.315 2362 F C -2.182 173.306 175.800 -0.519 0.000 1.126 2362 F CA -1.536 56.189 58.000 -0.458 0.000 0.950 2362 F CB 0.631 39.325 39.000 -0.508 0.000 1.360 2362 F HN 0.270 nan 8.300 nan 0.000 0.469 2363 Y N 1.241 121.470 120.300 -0.118 0.000 2.425 2363 Y HA 0.697 5.256 4.550 0.016 0.000 0.344 2363 Y C 0.019 175.942 175.900 0.039 0.000 0.969 2363 Y CA -1.236 56.788 58.100 -0.126 0.000 1.052 2363 Y CB 1.921 40.339 38.460 -0.070 0.000 1.215 2363 Y HN 0.743 nan 8.280 nan 0.000 0.451 2364 V N -0.213 119.795 119.914 0.157 0.000 3.182 2364 V HA 0.694 4.824 4.120 0.017 0.000 0.311 2364 V C -1.078 175.086 176.094 0.117 0.000 1.221 2364 V CA -1.099 61.297 62.300 0.161 0.000 1.060 2364 V CB 2.290 34.219 31.823 0.176 0.000 1.164 2364 V HN 0.732 nan 8.190 nan 0.000 0.466 2365 Q N 1.397 121.257 119.800 0.101 0.000 2.533 2365 Q HA 0.467 4.817 4.340 0.017 0.000 0.251 2365 Q C -1.200 174.846 176.000 0.076 0.000 0.966 2365 Q CA -0.718 55.121 55.803 0.061 0.000 0.714 2365 Q CB 1.816 30.559 28.738 0.007 0.000 1.284 2365 Q HN 0.720 nan 8.270 nan 0.000 0.478 2366 M N 1.761 121.410 119.600 0.081 0.000 2.284 2366 M HA -0.061 4.429 4.480 0.017 0.000 0.351 2366 M C 1.256 177.593 176.300 0.062 0.000 1.443 2366 M CA 0.757 56.105 55.300 0.081 0.000 1.031 2366 M CB -0.042 32.593 32.600 0.058 0.000 1.893 2366 M HN 0.683 nan 8.290 nan 0.000 0.456 2367 E N 1.805 122.053 120.200 0.080 0.000 2.333 2367 E HA -0.172 4.188 4.350 0.017 0.000 0.200 2367 E C 1.073 177.696 176.600 0.039 0.000 1.010 2367 E CA 1.500 57.937 56.400 0.061 0.000 0.841 2367 E CB 0.455 30.203 29.700 0.080 0.000 0.757 2367 E HN 0.736 nan 8.360 nan 0.000 0.508 2368 S N 0.828 116.555 115.700 0.044 0.000 2.345 2368 S HA -0.109 4.371 4.470 0.017 0.000 0.219 2368 S C 1.277 175.880 174.600 0.005 0.000 1.031 2368 S CA 1.119 59.338 58.200 0.031 0.000 0.984 2368 S CB -0.095 63.127 63.200 0.036 0.000 0.874 2368 S HN 0.353 nan 8.310 nan 0.000 0.451 2369 D N 1.231 121.635 120.400 0.006 0.000 2.371 2369 D HA 0.049 4.699 4.640 0.017 0.000 0.221 2369 D C 1.780 177.964 176.300 -0.193 0.000 0.986 2369 D CA 0.190 54.167 54.000 -0.040 0.000 0.899 2369 D CB -0.194 40.664 40.800 0.096 0.000 0.902 2369 D HN 0.141 nan 8.370 nan 0.000 0.530 2370 V N 1.705 121.548 119.914 -0.119 0.000 2.332 2370 V HA -0.213 3.917 4.120 0.017 0.000 0.248 2370 V C -0.504 175.490 176.094 -0.167 0.000 1.055 2370 V CA 1.891 64.108 62.300 -0.139 0.000 1.038 2370 V CB -1.118 30.671 31.823 -0.057 0.000 0.651 2370 V HN 0.160 nan 8.190 nan 0.000 0.450 2371 P HA -0.177 nan 4.420 nan 0.000 0.215 2371 P C 1.722 178.924 177.300 -0.163 0.000 1.157 2371 P CA 2.120 65.158 63.100 -0.103 0.000 0.868 2371 P CB -0.187 31.478 31.700 -0.059 0.000 0.788 2372 A N -0.686 121.986 122.820 -0.246 0.000 1.877 2372 A HA -0.191 4.139 4.320 0.017 0.000 0.216 2372 A C 2.168 179.406 177.584 -0.576 0.000 1.186 2372 A CA 1.615 53.451 52.037 -0.335 0.000 0.620 2372 A CB -1.728 17.085 19.000 -0.312 0.000 0.822 2372 A HN 0.171 nan 8.150 nan 0.000 0.443 2373 L N -0.252 120.434 121.223 -0.894 0.000 2.042 2373 L HA -0.163 4.187 4.340 0.017 0.000 0.210 2373 L C 2.191 178.919 176.870 -0.236 0.000 1.076 2373 L CA 2.758 57.175 54.840 -0.704 0.000 0.749 2373 L CB -0.565 41.151 42.059 -0.572 0.000 0.893 2373 L HN 0.454 nan 8.230 nan 0.000 0.432 2374 E N -0.526 119.572 120.200 -0.171 0.000 2.051 2374 E HA -0.232 4.128 4.350 0.017 0.000 0.192 2374 E C 2.230 178.815 176.600 -0.024 0.000 0.991 2374 E CA 1.561 57.928 56.400 -0.055 0.000 0.799 2374 E CB -0.191 29.482 29.700 -0.045 0.000 0.748 2374 E HN 0.643 nan 8.360 nan 0.000 0.449 2375 Q N -0.735 119.038 119.800 -0.046 0.000 2.170 2375 Q HA -0.182 4.168 4.340 0.017 0.000 0.203 2375 Q C 2.099 178.114 176.000 0.025 0.000 0.976 2375 Q CA 1.474 57.272 55.803 -0.008 0.000 0.858 2375 Q CB -0.214 28.517 28.738 -0.012 0.000 0.907 2375 Q HN 0.307 nan 8.270 nan 0.000 0.433 2376 M N 0.453 120.072 119.600 0.031 0.000 2.067 2376 M HA -0.134 4.355 4.480 0.017 0.000 0.260 2376 M C 1.934 178.300 176.300 0.109 0.000 1.069 2376 M CA 1.937 57.301 55.300 0.106 0.000 1.117 2376 M CB -0.679 32.039 32.600 0.197 0.000 1.334 2376 M HN -0.026 nan 8.290 nan 0.000 0.407 2377 T N 0.991 115.613 114.554 0.114 0.000 2.720 2377 T HA -0.170 4.190 4.350 0.017 0.000 0.268 2377 T C 1.531 176.277 174.700 0.077 0.000 1.037 2377 T CA 1.719 63.900 62.100 0.136 0.000 1.144 2377 T CB -0.650 68.325 68.868 0.178 0.000 0.864 2377 T HN 0.458 nan 8.240 nan 0.000 0.444 2378 D N 1.191 121.624 120.400 0.055 0.000 2.103 2378 D HA -0.096 4.554 4.640 0.017 0.000 0.190 2378 D C 2.208 178.527 176.300 0.031 0.000 0.997 2378 D CA 1.256 55.277 54.000 0.036 0.000 0.833 2378 D CB -0.186 40.629 40.800 0.026 0.000 0.961 2378 D HN 0.393 nan 8.370 nan 0.000 0.447 2379 K N 0.278 120.700 120.400 0.037 0.000 2.103 2379 K HA -0.073 4.257 4.320 0.017 0.000 0.207 2379 K C 2.350 178.967 176.600 0.029 0.000 1.048 2379 K CA 0.527 56.834 56.287 0.033 0.000 0.930 2379 K CB -0.111 32.414 32.500 0.043 0.000 0.716 2379 K HN 0.141 nan 8.250 nan 0.000 0.444 2380 L N 0.642 121.889 121.223 0.040 0.000 2.156 2380 L HA -0.126 4.223 4.340 0.017 0.000 0.208 2380 L C 2.171 179.037 176.870 -0.005 0.000 1.095 2380 L CA 0.750 55.605 54.840 0.026 0.000 0.770 2380 L CB -0.163 41.927 42.059 0.052 0.000 0.914 2380 L HN 0.204 nan 8.230 nan 0.000 0.439 2381 L N -0.713 120.508 121.223 -0.003 0.000 2.156 2381 L HA -0.187 4.163 4.340 0.017 0.000 0.208 2381 L C 2.240 179.102 176.870 -0.014 0.000 1.095 2381 L CA 1.006 55.837 54.840 -0.015 0.000 0.770 2381 L CB -0.377 41.679 42.059 -0.005 0.000 0.914 2381 L HN 0.317 nan 8.230 nan 0.000 0.439 2382 D N -0.002 120.394 120.400 -0.006 0.000 2.194 2382 D HA -0.088 4.561 4.640 0.017 0.000 0.204 2382 D C 1.897 178.188 176.300 -0.016 0.000 0.964 2382 D CA 1.145 55.141 54.000 -0.008 0.000 0.846 2382 D CB 0.580 41.380 40.800 0.000 0.000 0.962 2382 D HN 0.279 nan 8.370 nan 0.000 0.490 2383 A N 0.451 123.260 122.820 -0.019 0.000 2.095 2383 A HA 0.011 4.341 4.320 0.017 0.000 0.212 2383 A C 1.936 179.483 177.584 -0.060 0.000 1.162 2383 A CA 0.498 52.518 52.037 -0.029 0.000 0.753 2383 A CB -0.171 18.820 19.000 -0.016 0.000 0.840 2383 A HN 0.213 nan 8.150 nan 0.000 0.468 2384 E N -0.171 119.983 120.200 -0.077 0.000 2.082 2384 E HA -0.406 3.954 4.350 0.017 0.000 0.215 2384 E C 2.071 178.558 176.600 -0.188 0.000 1.048 2384 E CA 2.148 58.457 56.400 -0.153 0.000 0.869 2384 E CB -0.156 29.475 29.700 -0.114 0.000 0.773 2384 E HN 0.547 nan 8.360 nan 0.000 0.466 2385 Q N 0.654 120.383 119.800 -0.118 0.000 2.173 2385 Q HA -0.186 4.164 4.340 0.017 0.000 0.208 2385 Q C 1.113 177.058 176.000 -0.093 0.000 0.989 2385 Q CA 2.211 57.955 55.803 -0.099 0.000 0.872 2385 Q CB -0.075 28.630 28.738 -0.054 0.000 0.909 2385 Q HN 0.377 nan 8.270 nan 0.000 0.420 2386 D N -0.831 119.523 120.400 -0.076 0.000 2.339 2386 D HA 0.066 4.716 4.640 0.017 0.000 0.217 2386 D C -0.199 176.065 176.300 -0.060 0.000 1.050 2386 D CA -0.026 53.940 54.000 -0.056 0.000 0.856 2386 D CB 0.252 41.031 40.800 -0.035 0.000 0.922 2386 D HN 0.282 nan 8.370 nan 0.000 0.518 2387 L N 2.282 123.448 121.223 -0.095 0.000 2.416 2387 L HA 0.161 4.511 4.340 0.017 0.000 0.272 2387 L C -1.936 174.898 176.870 -0.060 0.000 1.161 2387 L CA -1.401 53.391 54.840 -0.081 0.000 0.845 2387 L CB 0.104 42.085 42.059 -0.130 0.000 1.119 2387 L HN -0.309 nan 8.230 nan 0.000 0.464 2388 P HA 0.100 nan 4.420 nan 0.000 0.272 2388 P C -0.709 176.621 177.300 0.050 0.000 1.240 2388 P CA -0.415 62.694 63.100 0.016 0.000 0.791 2388 P CB 0.569 32.288 31.700 0.031 0.000 0.978 2389 A N 1.358 124.214 122.820 0.060 0.000 2.407 2389 A HA 0.376 4.705 4.320 0.017 0.000 0.248 2389 A C -0.689 176.998 177.584 0.171 0.000 1.082 2389 A CA -0.024 52.082 52.037 0.114 0.000 0.785 2389 A CB -0.592 18.458 19.000 0.083 0.000 1.020 2389 A HN 0.512 nan 8.150 nan 0.000 0.489 2390 F N 1.988 122.009 119.950 0.119 0.000 2.427 2390 F HA 0.501 5.039 4.527 0.017 0.000 0.346 2390 F C 0.904 176.757 175.800 0.089 0.000 1.120 2390 F CA 0.037 58.103 58.000 0.109 0.000 1.033 2390 F CB 2.097 41.195 39.000 0.164 0.000 1.126 2390 F HN 0.413 nan 8.300 nan 0.000 0.462 2391 S N 2.427 117.781 115.700 -0.577 0.000 2.589 2391 S HA -0.005 4.475 4.470 0.017 0.000 0.235 2391 S C 0.041 174.365 174.600 -0.461 0.000 1.051 2391 S CA -0.242 57.749 58.200 -0.349 0.000 0.978 2391 S CB -0.027 63.060 63.200 -0.188 0.000 0.929 2391 S HN 0.745 nan 8.310 nan 0.000 0.523 2392 D N 2.969 122.857 120.400 -0.853 0.000 2.489 2392 D HA 0.034 4.684 4.640 0.017 0.000 0.237 2392 D C -0.683 175.530 176.300 -0.146 0.000 1.212 2392 D CA 0.147 53.877 54.000 -0.451 0.000 1.058 2392 D CB -0.151 40.407 40.800 -0.403 0.000 1.098 2392 D HN 0.310 nan 8.370 nan 0.000 0.509 2393 L N 5.001 126.166 121.223 -0.097 0.000 2.328 2393 L HA 0.272 4.622 4.340 0.017 0.000 0.280 2393 L C 0.438 177.280 176.870 -0.046 0.000 1.111 2393 L CA -0.374 54.432 54.840 -0.056 0.000 0.909 2393 L CB 0.129 42.086 42.059 -0.170 0.000 1.277 2393 L HN 0.251 nan 8.230 nan 0.000 0.433 2394 K N 1.461 121.855 120.400 -0.009 0.000 2.536 2394 K HA 0.471 4.801 4.320 0.017 0.000 0.269 2394 K C -0.838 175.755 176.600 -0.012 0.000 0.965 2394 K CA -1.002 55.276 56.287 -0.015 0.000 0.860 2394 K CB 1.828 34.323 32.500 -0.008 0.000 1.423 2394 K HN 0.144 nan 8.250 nan 0.000 0.438 2395 E N 0.173 120.362 120.200 -0.017 0.000 2.534 2395 E HA -0.007 4.353 4.350 0.017 0.000 0.264 2395 E C 0.763 177.356 176.600 -0.013 0.000 0.981 2395 E CA 1.794 58.183 56.400 -0.018 0.000 0.948 2395 E CB 0.131 29.820 29.700 -0.018 0.000 0.934 2395 E HN 0.906 nan 8.360 nan 0.000 0.459 2396 G N 1.856 110.645 108.800 -0.018 0.000 2.212 2396 G HA2 -0.372 3.598 3.960 0.017 0.000 0.266 2396 G HA3 -0.372 3.598 3.960 0.017 0.000 0.266 2396 G C 0.385 175.283 174.900 -0.005 0.000 0.978 2396 G CA 0.168 45.259 45.100 -0.014 0.000 0.632 2396 G HN 0.826 nan 8.290 nan 0.000 0.537 2397 A N 0.295 123.118 122.820 0.004 0.000 2.491 2397 A HA 0.634 4.964 4.320 0.017 0.000 0.261 2397 A C 0.426 177.982 177.584 -0.046 0.000 1.101 2397 A CA 0.189 52.246 52.037 0.033 0.000 0.772 2397 A CB 0.480 19.552 19.000 0.121 0.000 1.043 2397 A HN 1.208 nan 8.150 nan 0.000 0.501 2398 L N 3.485 124.685 121.223 -0.039 0.000 2.418 2398 L HA 0.605 4.955 4.340 0.017 0.000 0.265 2398 L C 0.462 177.190 176.870 -0.237 0.000 1.143 2398 L CA 0.851 55.641 54.840 -0.084 0.000 0.809 2398 L CB 0.857 42.902 42.059 -0.024 0.000 1.124 2398 L HN 1.249 nan 8.230 nan 0.000 0.456 2399 C N 0.654 119.812 119.300 -0.237 0.000 3.270 2399 C HA 0.540 5.010 4.460 0.017 0.000 0.328 2399 C C -1.239 173.697 174.990 -0.090 0.000 1.458 2399 C CA -1.087 57.713 59.018 -0.364 0.000 1.138 2399 C CB 0.566 27.656 27.740 -1.084 0.000 1.639 2399 C HN 0.509 nan 8.230 nan 0.000 0.410 2400 V N 1.932 121.840 119.914 -0.010 0.000 2.407 2400 V HA 0.776 4.906 4.120 0.017 0.000 0.291 2400 V C 0.558 176.871 176.094 0.364 0.000 1.018 2400 V CA 0.729 63.149 62.300 0.200 0.000 0.842 2400 V CB 0.951 32.883 31.823 0.181 0.000 0.996 2400 V HN 1.471 nan 8.190 nan 0.000 0.426 2401 A N 4.203 127.250 122.820 0.378 0.000 2.322 2401 A HA 0.790 5.120 4.320 0.017 0.000 0.327 2401 A C -0.488 177.124 177.584 0.047 0.000 1.134 2401 A CA -0.670 51.520 52.037 0.254 0.000 0.831 2401 A CB 1.471 20.581 19.000 0.184 0.000 1.288 2401 A HN 0.741 nan 8.150 nan 0.000 0.472 2402 Q N 0.609 120.126 119.800 -0.471 0.000 2.278 2402 Q HA 0.409 4.759 4.340 0.017 0.000 0.257 2402 Q C -1.527 174.396 176.000 -0.128 0.000 0.928 2402 Q CA -0.513 54.776 55.803 -0.856 0.000 0.932 2402 Q CB 0.680 28.613 28.738 -1.342 0.000 1.221 2402 Q HN 0.584 nan 8.270 nan 0.000 0.434 2403 F N 7.927 127.729 119.950 -0.248 0.000 2.466 2403 F HA 0.315 4.852 4.527 0.017 0.000 0.363 2403 F C -2.057 173.638 175.800 -0.176 0.000 1.109 2403 F CA -2.518 55.374 58.000 -0.181 0.000 1.161 2403 F CB 0.998 39.777 39.000 -0.367 0.000 1.117 2403 F HN 0.616 nan 8.300 nan 0.000 0.539 2404 P HA -0.256 nan 4.420 nan 0.000 0.217 2404 P C 1.492 178.518 177.300 -0.456 0.000 1.151 2404 P CA 1.773 64.727 63.100 -0.243 0.000 0.849 2404 P CB 0.156 31.777 31.700 -0.131 0.000 0.787 2405 E N -0.859 118.770 120.200 -0.951 0.000 2.046 2405 E HA -0.177 4.183 4.350 0.017 0.000 0.190 2405 E C 1.696 177.916 176.600 -0.633 0.000 0.982 2405 E CA 1.004 56.868 56.400 -0.894 0.000 0.800 2405 E CB -0.337 28.592 29.700 -1.285 0.000 0.756 2405 E HN 0.133 nan 8.360 nan 0.000 0.449 2406 D N -0.538 119.459 120.400 -0.671 0.000 2.162 2406 D HA -0.108 4.541 4.640 0.017 0.000 0.205 2406 D C 0.707 176.912 176.300 -0.158 0.000 0.964 2406 D CA 1.156 55.025 54.000 -0.218 0.000 0.847 2406 D CB 0.386 41.258 40.800 0.121 0.000 0.988 2406 D HN 0.090 nan 8.370 nan 0.000 0.480 2407 E N -1.405 118.682 120.200 -0.188 0.000 4.273 2407 E HA -0.143 4.217 4.350 0.017 0.000 0.390 2407 E C -0.602 175.888 176.600 -0.183 0.000 0.590 2407 E CA 0.292 56.587 56.400 -0.177 0.000 1.435 2407 E CB -1.114 28.514 29.700 -0.119 0.000 1.844 2407 E HN 0.062 nan 8.360 nan 0.000 0.369 2408 V N 1.527 121.346 119.914 -0.157 0.000 2.732 2408 V HA 0.364 4.494 4.120 0.017 0.000 0.297 2408 V C 0.769 176.560 176.094 -0.504 0.000 1.060 2408 V CA 0.174 62.315 62.300 -0.265 0.000 1.038 2408 V CB 0.424 32.034 31.823 -0.355 0.000 1.003 2408 V HN 0.112 nan 8.190 nan 0.000 0.481 2409 F N 3.106 122.776 119.950 -0.467 0.000 2.385 2409 F HA 0.629 5.165 4.527 0.016 0.000 0.336 2409 F C -0.132 175.319 175.800 -0.583 0.000 1.100 2409 F CA 0.013 57.818 58.000 -0.327 0.000 1.116 2409 F CB 0.927 39.843 39.000 -0.141 0.000 1.166 2409 F HN 0.327 nan 8.300 nan 0.000 0.511 2410 Y N 0.079 120.493 120.300 0.190 0.000 2.615 2410 Y HA 0.463 5.022 4.550 0.016 0.000 0.341 2410 Y C -0.208 175.872 175.900 0.300 0.000 1.089 2410 Y CA -1.630 56.575 58.100 0.175 0.000 1.049 2410 Y CB 1.294 39.700 38.460 -0.090 0.000 1.296 2410 Y HN 0.284 nan 8.280 nan 0.000 0.470 2411 R N 1.405 122.171 120.500 0.443 0.000 2.484 2411 R HA 0.565 4.914 4.340 0.017 0.000 0.293 2411 R C -0.625 175.857 176.300 0.303 0.000 1.023 2411 R CA 0.150 56.424 56.100 0.290 0.000 1.037 2411 R CB 0.153 30.578 30.300 0.208 0.000 0.951 2411 R HN 0.706 nan 8.270 nan 0.000 0.418 2412 A N 2.724 125.633 122.820 0.148 0.000 2.566 2412 A HA 0.388 4.718 4.320 0.017 0.000 0.292 2412 A C -1.412 176.144 177.584 -0.047 0.000 1.112 2412 A CA -0.703 51.331 52.037 -0.006 0.000 0.707 2412 A CB 2.198 21.121 19.000 -0.127 0.000 1.302 2412 A HN 0.661 nan 8.150 nan 0.000 0.409 2413 Q N 1.374 121.134 119.800 -0.067 0.000 2.321 2413 Q HA 0.502 4.852 4.340 0.017 0.000 0.270 2413 Q C -1.164 174.803 176.000 -0.055 0.000 1.032 2413 Q CA -0.762 55.017 55.803 -0.041 0.000 0.784 2413 Q CB 1.070 29.816 28.738 0.014 0.000 1.264 2413 Q HN 0.682 nan 8.270 nan 0.000 0.448 2414 I N 4.476 125.009 120.570 -0.063 0.000 2.587 2414 I HA -0.014 4.166 4.170 0.017 0.000 0.284 2414 I C 1.060 177.155 176.117 -0.037 0.000 1.134 2414 I CA 0.395 61.661 61.300 -0.055 0.000 1.410 2414 I CB 0.223 38.179 38.000 -0.074 0.000 1.392 2414 I HN 0.693 nan 8.210 nan 0.000 0.545 2415 R N 4.414 124.897 120.500 -0.029 0.000 2.175 2415 R HA 0.216 4.566 4.340 0.017 0.000 0.202 2415 R C 0.429 176.718 176.300 -0.017 0.000 1.018 2415 R CA 0.436 56.521 56.100 -0.024 0.000 1.029 2415 R CB 0.298 30.586 30.300 -0.021 0.000 0.959 2415 R HN 0.529 nan 8.270 nan 0.000 0.480 2416 K N 0.365 120.759 120.400 -0.010 0.000 2.571 2416 K HA 0.251 4.581 4.320 0.017 0.000 0.252 2416 K C -1.488 175.114 176.600 0.003 0.000 0.956 2416 K CA -0.328 55.957 56.287 -0.003 0.000 0.822 2416 K CB 2.266 34.768 32.500 0.004 0.000 1.286 2416 K HN -0.249 nan 8.250 nan 0.000 0.439 2417 V N 6.250 126.162 119.914 -0.004 0.000 2.385 2417 V HA 0.281 4.411 4.120 0.017 0.000 0.269 2417 V C 0.515 176.618 176.094 0.015 0.000 1.043 2417 V CA -0.411 61.888 62.300 -0.001 0.000 0.906 2417 V CB 0.562 32.374 31.823 -0.018 0.000 0.995 2417 V HN 0.676 nan 8.190 nan 0.000 0.467 2418 L N 3.431 124.674 121.223 0.033 0.000 2.994 2418 L HA 0.611 4.961 4.340 0.017 0.000 0.198 2418 L C -0.229 176.663 176.870 0.037 0.000 1.530 2418 L CA -0.931 53.930 54.840 0.036 0.000 1.565 2418 L CB 0.542 42.628 42.059 0.046 0.000 2.470 2418 L HN 0.494 nan 8.230 nan 0.000 0.564 2419 D N -1.193 119.230 120.400 0.039 0.000 2.268 2419 D HA 0.262 4.912 4.640 0.017 0.000 0.249 2419 D C -0.941 175.389 176.300 0.050 0.000 1.008 2419 D CA -0.396 53.626 54.000 0.037 0.000 0.939 2419 D CB 0.856 41.673 40.800 0.028 0.000 1.170 2419 D HN 0.372 nan 8.370 nan 0.000 0.468 2420 D N 0.841 121.270 120.400 0.048 0.000 2.746 2420 D HA -0.137 4.513 4.640 0.017 0.000 0.236 2420 D C 0.989 177.341 176.300 0.087 0.000 1.129 2420 D CA 1.067 55.101 54.000 0.057 0.000 0.691 2420 D CB -1.148 39.680 40.800 0.047 0.000 1.077 2420 D HN 0.937 nan 8.370 nan 0.000 0.432 2421 G N -0.007 108.853 108.800 0.100 0.000 2.212 2421 G HA2 -0.373 3.597 3.960 0.017 0.000 0.267 2421 G HA3 -0.373 3.597 3.960 0.017 0.000 0.267 2421 G C 0.272 175.329 174.900 0.262 0.000 1.002 2421 G CA 1.028 46.228 45.100 0.166 0.000 0.729 2421 G HN 0.465 nan 8.290 nan 0.000 0.517 2422 K N -0.457 120.053 120.400 0.184 0.000 2.183 2422 K HA 0.592 4.922 4.320 0.017 0.000 0.274 2422 K C -0.195 176.525 176.600 0.200 0.000 1.009 2422 K CA -0.451 55.956 56.287 0.200 0.000 0.888 2422 K CB 1.691 34.257 32.500 0.110 0.000 1.078 2422 K HN 0.167 nan 8.250 nan 0.000 0.459 2423 C N 1.160 120.635 119.300 0.292 0.000 2.889 2423 C HA 0.303 4.773 4.460 0.017 0.000 0.307 2423 C C -0.157 174.919 174.990 0.144 0.000 1.251 2423 C CA -0.829 58.302 59.018 0.188 0.000 1.593 2423 C CB 1.712 29.541 27.740 0.150 0.000 2.104 2423 C HN 0.817 nan 8.230 nan 0.000 0.476 2424 E N 1.229 121.470 120.200 0.068 0.000 2.200 2424 E HA 0.561 4.921 4.350 0.017 0.000 0.283 2424 E C -0.662 175.933 176.600 -0.009 0.000 1.015 2424 E CA -0.197 56.220 56.400 0.028 0.000 0.819 2424 E CB 0.957 30.667 29.700 0.018 0.000 1.081 2424 E HN 0.617 nan 8.360 nan 0.000 0.397 2425 V N 1.973 121.835 119.914 -0.087 0.000 2.864 2425 V HA 0.462 4.592 4.120 0.017 0.000 0.314 2425 V C -0.797 175.086 176.094 -0.351 0.000 1.073 2425 V CA -0.859 61.321 62.300 -0.200 0.000 0.956 2425 V CB 1.822 33.489 31.823 -0.259 0.000 1.023 2425 V HN 0.780 nan 8.190 nan 0.000 0.435 2426 H N 3.494 122.324 119.070 -0.401 0.000 2.551 2426 H HA 0.464 5.029 4.556 0.016 0.000 0.321 2426 H C -1.613 173.475 175.328 -0.400 0.000 1.028 2426 H CA -0.676 55.149 56.048 -0.373 0.000 1.215 2426 H CB 1.265 30.914 29.762 -0.189 0.000 1.414 2426 H HN 0.678 nan 8.280 nan 0.000 0.480 2427 F N 7.150 126.793 119.950 -0.511 0.000 2.494 2427 F HA 0.032 4.568 4.527 0.016 0.000 0.351 2427 F C 2.073 177.642 175.800 -0.384 0.000 1.205 2427 F CA -0.451 57.349 58.000 -0.334 0.000 1.125 2427 F CB -0.079 38.706 39.000 -0.357 0.000 1.268 2427 F HN 0.592 nan 8.300 nan 0.000 0.593 2428 I N -1.336 119.214 120.570 -0.034 0.000 2.399 2428 I HA -0.235 3.945 4.170 0.017 0.000 0.254 2428 I C 0.949 177.072 176.117 0.010 0.000 1.146 2428 I CA 1.595 62.911 61.300 0.027 0.000 1.412 2428 I CB -0.131 37.914 38.000 0.075 0.000 1.076 2428 I HN 0.333 nan 8.210 nan 0.000 0.432 2429 D N -0.070 120.346 120.400 0.026 0.000 2.339 2429 D HA 0.134 4.784 4.640 0.017 0.000 0.217 2429 D C 1.099 177.032 176.300 -0.613 0.000 1.050 2429 D CA 0.677 54.578 54.000 -0.165 0.000 0.856 2429 D CB 0.422 41.165 40.800 -0.095 0.000 0.922 2429 D HN 0.482 nan 8.370 nan 0.000 0.518 2430 F N -0.655 119.214 119.950 -0.134 0.000 2.212 2430 F HA 0.283 4.822 4.527 0.020 0.000 0.262 2430 F C 1.981 177.634 175.800 -0.245 0.000 0.906 2430 F CA 0.328 58.203 58.000 -0.208 0.000 1.127 2430 F CB 0.352 39.124 39.000 -0.379 0.000 1.178 2430 F HN 0.018 nan 8.300 nan 0.000 0.779 2431 G N 0.407 109.033 108.800 -0.290 0.000 2.229 2431 G HA2 -0.193 3.776 3.960 0.017 0.000 0.189 2431 G HA3 -0.193 3.776 3.960 0.017 0.000 0.189 2431 G C -0.142 174.311 174.900 -0.745 0.000 1.000 2431 G CA -0.054 44.594 45.100 -0.753 0.000 0.663 2431 G HN 0.444 nan 8.290 nan 0.000 0.493 2432 N N 0.783 119.251 118.700 -0.386 0.000 2.482 2432 N HA 0.578 5.328 4.740 0.017 0.000 0.279 2432 N C -0.572 174.831 175.510 -0.179 0.000 1.182 2432 N CA -0.273 52.646 53.050 -0.217 0.000 0.969 2432 N CB 1.030 39.437 38.487 -0.133 0.000 1.201 2432 N HN 0.147 nan 8.380 nan 0.000 0.523 2433 N N -1.130 117.529 118.700 -0.070 0.000 2.471 2433 N HA 0.846 5.595 4.740 0.017 0.000 0.288 2433 N C -1.049 174.475 175.510 0.024 0.000 1.220 2433 N CA -0.516 52.487 53.050 -0.077 0.000 0.893 2433 N CB 1.847 40.328 38.487 -0.010 0.000 1.256 2433 N HN 0.906 nan 8.380 nan 0.000 0.534 2434 A N -0.669 122.151 122.820 -0.001 0.000 2.566 2434 A HA 0.612 4.942 4.320 0.017 0.000 0.290 2434 A C -1.814 175.803 177.584 0.055 0.000 1.071 2434 A CA -0.557 51.545 52.037 0.108 0.000 0.658 2434 A CB 0.568 19.764 19.000 0.326 0.000 1.285 2434 A HN 0.299 nan 8.150 nan 0.000 0.427 2435 V N 0.537 120.494 119.914 0.073 0.000 2.459 2435 V HA 0.869 4.999 4.120 0.017 0.000 0.295 2435 V C 0.297 176.419 176.094 0.046 0.000 1.029 2435 V CA 0.160 62.497 62.300 0.060 0.000 0.874 2435 V CB 1.299 33.152 31.823 0.051 0.000 0.985 2435 V HN 1.312 nan 8.190 nan 0.000 0.438 2436 T N 2.546 117.122 114.554 0.038 0.000 2.731 2436 T HA 0.410 4.770 4.350 0.017 0.000 0.300 2436 T C -0.420 174.218 174.700 -0.103 0.000 1.283 2436 T CA -0.272 61.785 62.100 -0.073 0.000 1.005 2436 T CB 2.328 71.093 68.868 -0.171 0.000 1.420 2436 T HN 0.654 nan 8.240 nan 0.000 0.503 2437 Q N -0.363 119.289 119.800 -0.245 0.000 2.157 2437 Q HA 0.216 4.566 4.340 0.017 0.000 0.235 2437 Q C -0.501 175.228 176.000 -0.451 0.000 0.803 2437 Q CA -0.277 55.433 55.803 -0.156 0.000 0.967 2437 Q CB 1.002 29.747 28.738 0.012 0.000 1.150 2437 Q HN 0.383 nan 8.270 nan 0.000 0.482 2438 Q N 0.801 120.224 119.800 -0.628 0.000 2.421 2438 Q HA 0.332 4.682 4.340 0.017 0.000 0.242 2438 Q C -1.039 174.698 176.000 -0.437 0.000 1.024 2438 Q CA 0.333 55.932 55.803 -0.339 0.000 0.891 2438 Q CB 0.053 28.757 28.738 -0.056 0.000 1.222 2438 Q HN 0.091 nan 8.270 nan 0.000 0.483 2439 F N 1.389 121.535 119.950 0.326 0.000 2.507 2439 F HA 0.589 5.126 4.527 0.016 0.000 0.325 2439 F C 0.565 176.538 175.800 0.288 0.000 1.116 2439 F CA -0.850 57.337 58.000 0.311 0.000 0.930 2439 F CB 1.861 41.040 39.000 0.299 0.000 1.146 2439 F HN 0.105 nan 8.300 nan 0.000 0.447 2440 R N 1.310 122.020 120.500 0.351 0.000 2.795 2440 R HA 0.398 4.748 4.340 0.017 0.000 0.275 2440 R C -1.054 175.367 176.300 0.202 0.000 0.981 2440 R CA -1.291 54.920 56.100 0.184 0.000 0.917 2440 R CB 2.396 32.616 30.300 -0.134 0.000 1.202 2440 R HN 0.661 nan 8.270 nan 0.000 0.469 2441 Q N 1.294 121.236 119.800 0.236 0.000 2.364 2441 Q HA 0.118 4.468 4.340 0.017 0.000 0.267 2441 Q C -0.617 175.449 176.000 0.111 0.000 0.999 2441 Q CA -0.151 55.802 55.803 0.251 0.000 0.886 2441 Q CB 0.723 29.606 28.738 0.242 0.000 1.243 2441 Q HN 0.175 nan 8.270 nan 0.000 0.415 2442 L N 4.615 125.893 121.223 0.091 0.000 2.262 2442 L HA 0.404 4.754 4.340 0.017 0.000 0.288 2442 L C -2.469 174.439 176.870 0.063 0.000 1.035 2442 L CA -1.940 52.935 54.840 0.058 0.000 0.820 2442 L CB 0.783 42.863 42.059 0.035 0.000 1.204 2442 L HN 0.380 nan 8.230 nan 0.000 0.424 2443 P HA 0.032 nan 4.420 nan 0.000 0.263 2443 P C 0.114 177.440 177.300 0.044 0.000 1.175 2443 P CA 0.136 63.263 63.100 0.045 0.000 0.761 2443 P CB 0.652 32.373 31.700 0.036 0.000 0.794 2444 E N 1.566 121.790 120.200 0.041 0.000 2.160 2444 E HA -0.238 4.122 4.350 0.017 0.000 0.195 2444 E C 1.645 178.263 176.600 0.031 0.000 0.991 2444 E CA 1.260 57.681 56.400 0.035 0.000 0.810 2444 E CB -0.387 29.332 29.700 0.031 0.000 0.742 2444 E HN 0.643 nan 8.360 nan 0.000 0.466 2445 E N 0.420 120.639 120.200 0.031 0.000 2.153 2445 E HA -0.174 4.186 4.350 0.017 0.000 0.194 2445 E C 1.264 177.887 176.600 0.038 0.000 0.988 2445 E CA 0.837 57.256 56.400 0.031 0.000 0.811 2445 E CB 0.019 29.737 29.700 0.030 0.000 0.746 2445 E HN 0.305 nan 8.360 nan 0.000 0.466 2446 L N -0.250 120.999 121.223 0.043 0.000 2.607 2446 L HA 0.250 4.600 4.340 0.017 0.000 0.228 2446 L C 1.828 178.726 176.870 0.047 0.000 1.123 2446 L CA 0.226 55.099 54.840 0.055 0.000 0.890 2446 L CB 0.421 42.518 42.059 0.063 0.000 1.103 2446 L HN 0.105 nan 8.230 nan 0.000 0.468 2447 A N -0.311 122.529 122.820 0.033 0.000 2.169 2447 A HA 0.039 4.369 4.320 0.017 0.000 0.210 2447 A C 2.136 179.721 177.584 0.001 0.000 1.168 2447 A CA 0.179 52.227 52.037 0.019 0.000 0.813 2447 A CB 0.112 19.126 19.000 0.023 0.000 0.861 2447 A HN 0.184 nan 8.150 nan 0.000 0.481 2448 K N 0.377 120.781 120.400 0.007 0.000 2.026 2448 K HA -0.008 4.322 4.320 0.017 0.000 0.208 2448 K C -1.390 175.195 176.600 -0.024 0.000 1.048 2448 K CA 0.653 56.939 56.287 -0.002 0.000 0.929 2448 K CB -1.381 31.126 32.500 0.011 0.000 0.713 2448 K HN 0.349 nan 8.250 nan 0.000 0.439 2449 P HA -0.088 nan 4.420 nan 0.000 0.270 2449 P C -0.884 176.299 177.300 -0.194 0.000 1.216 2449 P CA 0.234 63.288 63.100 -0.076 0.000 0.788 2449 P CB 0.489 32.174 31.700 -0.024 0.000 0.883 2450 A N 1.467 124.109 122.820 -0.296 0.000 2.257 2450 A HA 0.449 4.779 4.320 0.017 0.000 0.289 2450 A C 0.168 177.429 177.584 -0.539 0.000 1.095 2450 A CA -0.650 51.205 52.037 -0.304 0.000 0.836 2450 A CB 0.277 19.161 19.000 -0.192 0.000 1.111 2450 A HN 0.641 nan 8.150 nan 0.000 0.497 2451 R N -0.502 119.811 120.500 -0.313 0.000 2.623 2451 R HA 0.134 4.484 4.340 0.017 0.000 0.271 2451 R C -1.069 175.046 176.300 -0.309 0.000 1.043 2451 R CA 0.307 56.245 56.100 -0.270 0.000 1.083 2451 R CB 0.015 30.275 30.300 -0.068 0.000 0.974 2451 R HN 0.643 nan 8.270 nan 0.000 0.436 2452 Y N 0.427 120.699 120.300 -0.047 0.000 2.457 2452 Y HA 0.109 4.668 4.550 0.014 0.000 0.263 2452 Y C 0.594 176.437 175.900 -0.096 0.000 1.164 2452 Y CA -0.216 57.833 58.100 -0.084 0.000 1.274 2452 Y CB 0.321 38.699 38.460 -0.138 0.000 1.097 2452 Y HN 0.711 nan 8.280 nan 0.000 0.523 2453 S N 0.273 116.007 115.700 0.057 0.000 2.500 2453 S HA 0.735 5.215 4.470 0.017 0.000 0.301 2453 S C -0.627 174.053 174.600 0.134 0.000 1.092 2453 S CA -0.971 57.275 58.200 0.077 0.000 1.030 2453 S CB 2.091 65.326 63.200 0.059 0.000 1.031 2453 S HN 0.208 nan 8.310 nan 0.000 0.483 2454 R N 1.858 122.431 120.500 0.123 0.000 2.445 2454 R HA 0.369 4.719 4.340 0.017 0.000 0.308 2454 R C -0.684 175.590 176.300 -0.043 0.000 0.961 2454 R CA -0.806 55.329 56.100 0.057 0.000 0.862 2454 R CB 0.955 31.308 30.300 0.090 0.000 1.144 2454 R HN 0.727 nan 8.270 nan 0.000 0.447 2455 H N 2.780 121.678 119.070 -0.287 0.000 2.722 2455 H HA 0.221 4.787 4.556 0.015 0.000 0.328 2455 H C -0.693 174.293 175.328 -0.570 0.000 1.067 2455 H CA -0.239 55.387 56.048 -0.703 0.000 1.447 2455 H CB 0.546 29.898 29.762 -0.685 0.000 1.469 2455 H HN 0.594 nan 8.280 nan 0.000 0.544 2456 C N 3.958 122.953 119.300 -0.508 0.000 3.161 2456 C HA 0.645 5.115 4.460 0.017 0.000 0.330 2456 C C -0.276 174.379 174.990 -0.559 0.000 1.396 2456 C CA -0.752 57.932 59.018 -0.556 0.000 1.536 2456 C CB 1.905 29.139 27.740 -0.844 0.000 1.978 2456 C HN 0.980 nan 8.230 nan 0.000 0.454 2457 E N 0.036 120.103 120.200 -0.222 0.000 2.409 2457 E HA 0.595 4.955 4.350 0.017 0.000 0.280 2457 E C -2.079 174.629 176.600 0.179 0.000 1.079 2457 E CA -0.750 55.709 56.400 0.099 0.000 0.840 2457 E CB 0.695 30.414 29.700 0.031 0.000 1.309 2457 E HN 0.575 nan 8.360 nan 0.000 0.447 2458 L N 0.491 121.836 121.223 0.204 0.000 2.352 2458 L HA 0.542 4.892 4.340 0.017 0.000 0.269 2458 L C 0.370 177.284 176.870 0.074 0.000 1.034 2458 L CA -0.449 54.471 54.840 0.134 0.000 0.806 2458 L CB 1.068 43.197 42.059 0.115 0.000 1.244 2458 L HN 0.941 nan 8.230 nan 0.000 0.447 2459 D N 0.863 121.294 120.400 0.053 0.000 2.426 2459 D HA 0.331 4.980 4.640 0.017 0.000 0.261 2459 D C 1.069 177.386 176.300 0.029 0.000 1.245 2459 D CA 0.403 54.424 54.000 0.035 0.000 0.917 2459 D CB 1.072 41.889 40.800 0.030 0.000 1.123 2459 D HN 0.769 nan 8.370 nan 0.000 0.508 2460 A N 1.875 124.710 122.820 0.025 0.000 2.084 2460 A HA -0.030 4.300 4.320 0.017 0.000 0.221 2460 A C 2.468 180.062 177.584 0.016 0.000 1.161 2460 A CA 2.115 54.164 52.037 0.021 0.000 0.653 2460 A CB -0.315 18.694 19.000 0.014 0.000 0.802 2460 A HN 0.740 nan 8.150 nan 0.000 0.457 2461 S N -0.693 115.016 115.700 0.014 0.000 2.507 2461 S HA -0.078 4.402 4.470 0.017 0.000 0.235 2461 S C 1.586 176.193 174.600 0.011 0.000 0.988 2461 S CA 1.807 60.014 58.200 0.012 0.000 0.944 2461 S CB -0.398 62.808 63.200 0.011 0.000 0.762 2461 S HN 0.832 nan 8.310 nan 0.000 0.526 2462 T N -1.211 113.351 114.554 0.013 0.000 3.084 2462 T HA 0.458 4.818 4.350 0.017 0.000 0.270 2462 T C 0.321 175.025 174.700 0.007 0.000 1.008 2462 T CA -0.446 61.660 62.100 0.010 0.000 0.900 2462 T CB -0.210 68.664 68.868 0.010 0.000 1.084 2462 T HN 0.217 nan 8.240 nan 0.000 0.538 2463 I N 1.969 122.546 120.570 0.012 0.000 2.499 2463 I HA 0.431 4.611 4.170 0.017 0.000 0.296 2463 I C -0.147 175.976 176.117 0.009 0.000 0.992 2463 I CA -0.632 60.675 61.300 0.012 0.000 1.297 2463 I CB 1.093 39.106 38.000 0.021 0.000 1.410 2463 I HN 0.172 nan 8.210 nan 0.000 0.507 2464 S N 2.800 118.504 115.700 0.006 0.000 3.066 2464 S HA -0.132 4.348 4.470 0.017 0.000 0.845 2464 S C 0.304 174.905 174.600 0.001 0.000 0.957 2464 S CA 0.810 59.012 58.200 0.004 0.000 1.344 2464 S CB -0.548 62.657 63.200 0.010 0.000 0.987 2464 S HN 0.937 nan 8.310 nan 0.000 0.359 2465 K N -0.810 119.588 120.400 -0.003 0.000 2.502 2465 K HA 0.510 4.840 4.320 0.017 0.000 0.211 2465 K C 0.859 177.457 176.600 -0.004 0.000 1.259 2465 K CA 0.904 57.189 56.287 -0.004 0.000 0.983 2465 K CB 0.260 32.755 32.500 -0.008 0.000 1.054 2465 K HN 1.003 nan 8.250 nan 0.000 0.572 2466 C N 0.526 119.823 119.300 -0.004 0.000 4.015 2466 C HA 0.300 4.770 4.460 0.017 0.000 0.323 2466 C C -0.177 174.813 174.990 0.000 0.000 1.724 2466 C CA -0.192 58.824 59.018 -0.003 0.000 1.828 2466 C CB 0.005 27.740 27.740 -0.008 0.000 3.083 2466 C HN 0.759 nan 8.230 nan 0.000 0.640 2467 D N 1.938 122.339 120.400 0.002 0.000 3.763 2467 D HA -0.073 4.577 4.640 0.017 0.000 0.232 2467 D C 0.029 176.335 176.300 0.010 0.000 1.108 2467 D CA 1.000 55.006 54.000 0.009 0.000 1.117 2467 D CB -0.302 40.505 40.800 0.012 0.000 0.846 2467 D HN 0.684 nan 8.370 nan 0.000 0.405 2468 A N 2.973 125.798 122.820 0.008 0.000 2.279 2468 A HA 0.688 5.018 4.320 0.017 0.000 0.306 2468 A C 1.152 178.752 177.584 0.027 0.000 1.300 2468 A CA 0.167 52.209 52.037 0.007 0.000 0.925 2468 A CB 1.201 20.192 19.000 -0.015 0.000 1.152 2468 A HN 0.878 nan 8.150 nan 0.000 0.544 2469 A N 2.597 125.435 122.820 0.030 0.000 2.308 2469 A HA 0.307 4.636 4.320 0.017 0.000 0.217 2469 A C 1.360 178.969 177.584 0.041 0.000 1.216 2469 A CA 0.763 52.828 52.037 0.047 0.000 0.864 2469 A CB -0.357 18.668 19.000 0.042 0.000 0.902 2469 A HN 1.399 nan 8.150 nan 0.000 0.499 2470 L N -2.822 118.416 121.223 0.026 0.000 2.591 2470 L HA 0.273 4.623 4.340 0.017 0.000 0.228 2470 L C 1.518 178.405 176.870 0.028 0.000 1.133 2470 L CA 0.867 55.722 54.840 0.025 0.000 0.880 2470 L CB -0.958 41.113 42.059 0.019 0.000 1.033 2470 L HN 0.100 nan 8.230 nan 0.000 0.450 2471 L N 0.117 121.348 121.223 0.013 0.000 2.141 2471 L HA -0.111 4.239 4.340 0.017 0.000 0.209 2471 L C 2.646 179.463 176.870 -0.088 0.000 1.094 2471 L CA 1.752 56.583 54.840 -0.016 0.000 0.763 2471 L CB -0.702 41.352 42.059 -0.008 0.000 0.908 2471 L HN 0.569 nan 8.230 nan 0.000 0.437 2472 Q N -0.816 118.957 119.800 -0.044 0.000 2.045 2472 Q HA -0.239 4.111 4.340 0.017 0.000 0.206 2472 Q C 2.475 178.406 176.000 -0.116 0.000 0.991 2472 Q CA 2.521 58.272 55.803 -0.087 0.000 0.851 2472 Q CB -0.740 28.042 28.738 0.074 0.000 0.911 2472 Q HN 0.531 nan 8.270 nan 0.000 0.418 2473 S N -0.996 114.686 115.700 -0.029 0.000 2.353 2473 S HA -0.189 4.291 4.470 0.017 0.000 0.222 2473 S C 1.679 176.249 174.600 -0.051 0.000 1.035 2473 S CA 1.378 59.565 58.200 -0.022 0.000 1.025 2473 S CB -0.799 62.409 63.200 0.012 0.000 0.902 2473 S HN 0.578 nan 8.310 nan 0.000 0.440 2474 F N 1.930 121.791 119.950 -0.149 0.000 2.154 2474 F HA -0.140 4.396 4.527 0.015 0.000 0.301 2474 F C 1.818 177.491 175.800 -0.211 0.000 1.087 2474 F CA 1.572 59.472 58.000 -0.168 0.000 1.274 2474 F CB -0.235 38.670 39.000 -0.157 0.000 1.009 2474 F HN 0.229 nan 8.300 nan 0.000 0.485 2475 I N 0.552 120.978 120.570 -0.240 0.000 2.193 2475 I HA -0.231 3.949 4.170 0.017 0.000 0.240 2475 I C 2.079 177.996 176.117 -0.334 0.000 1.084 2475 I CA 1.383 62.447 61.300 -0.395 0.000 1.365 2475 I CB -1.462 36.054 38.000 -0.805 0.000 1.064 2475 I HN 0.148 nan 8.210 nan 0.000 0.410 2476 D N 0.599 120.864 120.400 -0.225 0.000 2.182 2476 D HA -0.147 4.503 4.640 0.017 0.000 0.201 2476 D C 1.933 178.210 176.300 -0.040 0.000 0.986 2476 D CA 1.376 55.353 54.000 -0.039 0.000 0.847 2476 D CB -0.182 40.629 40.800 0.018 0.000 0.942 2476 D HN 0.278 nan 8.370 nan 0.000 0.467 2477 T N 0.475 114.913 114.554 -0.193 0.000 3.025 2477 T HA -0.053 4.307 4.350 0.017 0.000 0.270 2477 T C 1.388 175.820 174.700 -0.446 0.000 1.126 2477 T CA 0.694 62.633 62.100 -0.268 0.000 1.105 2477 T CB 0.130 68.835 68.868 -0.272 0.000 0.884 2477 T HN 0.157 nan 8.240 nan 0.000 0.522 2478 R N 0.266 120.501 120.500 -0.442 0.000 2.662 2478 R HA 0.221 4.571 4.340 0.017 0.000 0.396 2478 R C 1.058 177.205 176.300 -0.255 0.000 1.096 2478 R CA -0.261 55.596 56.100 -0.405 0.000 1.081 2478 R CB -0.048 30.014 30.300 -0.397 0.000 1.382 2478 R HN 0.433 nan 8.270 nan 0.000 0.580 2479 F N 0.575 120.489 119.950 -0.060 0.000 2.192 2479 F HA -0.205 4.332 4.527 0.015 0.000 0.301 2479 F C 2.037 177.855 175.800 0.030 0.000 1.079 2479 F CA 1.336 59.315 58.000 -0.034 0.000 1.303 2479 F CB -0.981 38.001 39.000 -0.030 0.000 1.024 2479 F HN -0.089 nan 8.300 nan 0.000 0.494 2480 S N -1.406 114.200 115.700 -0.157 0.000 2.555 2480 S HA -0.009 4.471 4.470 0.017 0.000 0.230 2480 S C 0.547 175.195 174.600 0.079 0.000 0.978 2480 S CA 0.055 58.290 58.200 0.059 0.000 0.934 2480 S CB -0.575 62.559 63.200 -0.111 0.000 0.766 2480 S HN 0.389 nan 8.310 nan 0.000 0.533 2481 E N 1.451 121.718 120.200 0.111 0.000 2.250 2481 E HA 0.384 4.744 4.350 0.017 0.000 0.265 2481 E C -0.516 176.325 176.600 0.401 0.000 1.033 2481 E CA -0.385 56.162 56.400 0.245 0.000 0.888 2481 E CB 1.142 31.026 29.700 0.308 0.000 1.151 2481 E HN 0.125 nan 8.360 nan 0.000 0.412 2482 T N 1.170 115.939 114.554 0.358 0.000 2.744 2482 T HA 0.483 4.843 4.350 0.017 0.000 0.291 2482 T C -0.741 174.247 174.700 0.479 0.000 0.957 2482 T CA -0.395 61.927 62.100 0.369 0.000 1.002 2482 T CB -0.204 68.778 68.868 0.189 0.000 0.919 2482 T HN 0.133 nan 8.240 nan 0.000 0.468 2483 F N 2.342 122.433 119.950 0.235 0.000 2.535 2483 F HA 0.629 5.164 4.527 0.014 0.000 0.367 2483 F C 0.790 176.732 175.800 0.235 0.000 1.096 2483 F CA -0.982 57.194 58.000 0.294 0.000 1.088 2483 F CB 1.372 40.557 39.000 0.309 0.000 1.387 2483 F HN 0.443 nan 8.300 nan 0.000 0.494 2484 Q N 0.402 120.489 119.800 0.479 0.000 2.389 2484 Q HA 0.689 5.039 4.340 0.017 0.000 0.277 2484 Q C -1.730 174.547 176.000 0.462 0.000 1.082 2484 Q CA -0.981 55.045 55.803 0.373 0.000 0.810 2484 Q CB 3.326 32.209 28.738 0.243 0.000 1.374 2484 Q HN 0.486 nan 8.270 nan 0.000 0.422 2485 V N -1.418 118.730 119.914 0.390 0.000 3.007 2485 V HA 0.702 4.832 4.120 0.017 0.000 0.311 2485 V C -1.071 175.234 176.094 0.352 0.000 1.120 2485 V CA -1.046 61.486 62.300 0.387 0.000 0.980 2485 V CB 1.924 33.928 31.823 0.301 0.000 1.033 2485 V HN 0.893 nan 8.190 nan 0.000 0.429 2486 E N 2.626 123.024 120.200 0.331 0.000 2.220 2486 E HA 0.625 4.985 4.350 0.017 0.000 0.256 2486 E C -1.432 175.273 176.600 0.175 0.000 0.881 2486 E CA -0.855 55.695 56.400 0.249 0.000 0.766 2486 E CB 1.750 31.598 29.700 0.247 0.000 1.187 2486 E HN 0.587 nan 8.360 nan 0.000 0.419 2487 I N 5.070 125.707 120.570 0.111 0.000 2.494 2487 I HA -0.021 4.159 4.170 0.017 0.000 0.289 2487 I C 1.018 177.151 176.117 0.027 0.000 1.106 2487 I CA 0.129 61.405 61.300 -0.039 0.000 1.369 2487 I CB 0.324 38.137 38.000 -0.312 0.000 1.410 2487 I HN 0.772 nan 8.210 nan 0.000 0.523 2488 L N 5.284 126.537 121.223 0.050 0.000 2.179 2488 L HA 0.260 4.610 4.340 0.017 0.000 0.208 2488 L C 1.083 177.984 176.870 0.051 0.000 1.096 2488 L CA 0.643 55.518 54.840 0.058 0.000 0.779 2488 L CB -0.407 41.689 42.059 0.062 0.000 0.922 2488 L HN 0.814 nan 8.230 nan 0.000 0.443 2489 A N -0.900 121.957 122.820 0.062 0.000 2.456 2489 A HA 0.508 4.838 4.320 0.017 0.000 0.294 2489 A C -0.841 176.825 177.584 0.137 0.000 1.057 2489 A CA 0.002 52.084 52.037 0.075 0.000 0.623 2489 A CB 0.963 19.991 19.000 0.047 0.000 1.338 2489 A HN -0.047 nan 8.150 nan 0.000 0.464 2490 T N 0.193 114.812 114.554 0.107 0.000 2.965 2490 T HA 0.561 4.921 4.350 0.017 0.000 0.306 2490 T C -0.451 174.240 174.700 -0.015 0.000 0.991 2490 T CA -0.493 61.647 62.100 0.068 0.000 1.001 2490 T CB 0.453 69.359 68.868 0.063 0.000 0.984 2490 T HN 0.720 nan 8.240 nan 0.000 0.446 2491 K N 2.215 122.584 120.400 -0.052 0.000 2.286 2491 K HA 0.306 4.636 4.320 0.017 0.000 0.256 2491 K C 1.728 178.283 176.600 -0.076 0.000 0.999 2491 K CA 0.041 56.290 56.287 -0.063 0.000 0.908 2491 K CB 0.164 32.613 32.500 -0.085 0.000 0.981 2491 K HN 0.801 nan 8.250 nan 0.000 0.500 2492 G N 0.314 109.076 108.800 -0.064 0.000 2.615 2492 G HA2 -0.215 3.755 3.960 0.017 0.000 0.213 2492 G HA3 -0.215 3.755 3.960 0.017 0.000 0.213 2492 G C 1.176 176.028 174.900 -0.081 0.000 1.135 2492 G CA 1.237 46.300 45.100 -0.062 0.000 0.772 2492 G HN 0.730 nan 8.290 nan 0.000 0.542 2493 T N -3.985 110.505 114.554 -0.108 0.000 3.044 2493 T HA 0.405 4.765 4.350 0.017 0.000 0.250 2493 T C 1.901 176.509 174.700 -0.154 0.000 1.081 2493 T CA 0.927 62.948 62.100 -0.132 0.000 1.040 2493 T CB 0.413 69.181 68.868 -0.166 0.000 0.962 2493 T HN 1.133 nan 8.240 nan 0.000 0.506 2494 G N 1.687 110.389 108.800 -0.164 0.000 2.238 2494 G HA2 -0.219 3.751 3.960 0.017 0.000 0.217 2494 G HA3 -0.219 3.751 3.960 0.017 0.000 0.217 2494 G C 0.331 175.049 174.900 -0.304 0.000 0.996 2494 G CA -0.086 44.892 45.100 -0.203 0.000 0.632 2494 G HN 1.012 nan 8.290 nan 0.000 0.503 2495 T N 1.296 115.679 114.554 -0.286 0.000 2.853 2495 T HA 0.487 4.847 4.350 0.017 0.000 0.298 2495 T C 0.224 174.798 174.700 -0.209 0.000 0.978 2495 T CA -0.310 61.605 62.100 -0.309 0.000 1.152 2495 T CB 1.106 69.738 68.868 -0.395 0.000 0.914 2495 T HN 0.319 nan 8.240 nan 0.000 0.539 2496 H N 1.569 120.564 119.070 -0.125 0.000 2.629 2496 H HA 0.347 4.915 4.556 0.019 0.000 0.357 2496 H C -0.045 175.233 175.328 -0.084 0.000 1.121 2496 H CA -0.641 55.356 56.048 -0.086 0.000 1.406 2496 H CB 0.992 30.710 29.762 -0.073 0.000 1.456 2496 H HN 0.419 nan 8.280 nan 0.000 0.579 2497 V N 4.537 124.512 119.914 0.102 0.000 2.398 2497 V HA 0.328 4.458 4.120 0.017 0.000 0.286 2497 V C 0.383 176.524 176.094 0.078 0.000 1.026 2497 V CA -0.463 61.872 62.300 0.057 0.000 0.868 2497 V CB 1.267 33.114 31.823 0.041 0.000 0.982 2497 V HN 0.626 nan 8.190 nan 0.000 0.443 2498 V N 3.226 123.197 119.914 0.096 0.000 3.182 2498 V HA 0.737 4.867 4.120 0.017 0.000 0.308 2498 V C -0.814 175.353 176.094 0.121 0.000 1.240 2498 V CA -1.250 61.121 62.300 0.119 0.000 1.063 2498 V CB 2.559 34.469 31.823 0.144 0.000 1.076 2498 V HN 0.734 nan 8.190 nan 0.000 0.446 2499 R N 0.896 121.460 120.500 0.107 0.000 2.445 2499 R HA 0.715 5.065 4.340 0.017 0.000 0.308 2499 R C -1.625 174.612 176.300 -0.104 0.000 0.961 2499 R CA -0.760 55.314 56.100 -0.044 0.000 0.862 2499 R CB 1.906 32.187 30.300 -0.032 0.000 1.144 2499 R HN 0.666 nan 8.270 nan 0.000 0.447 2500 L N 3.893 124.977 121.223 -0.231 0.000 2.295 2500 L HA 0.536 4.886 4.340 0.017 0.000 0.285 2500 L C -1.424 175.232 176.870 -0.358 0.000 1.035 2500 L CA -0.231 54.570 54.840 -0.065 0.000 0.806 2500 L CB 0.893 43.026 42.059 0.124 0.000 1.214 2500 L HN 0.453 nan 8.230 nan 0.000 0.426 2501 F N 4.645 124.746 119.950 0.252 0.000 2.551 2501 F HA 0.426 4.965 4.527 0.020 0.000 0.316 2501 F C -1.091 174.804 175.800 0.159 0.000 1.089 2501 F CA -0.551 57.548 58.000 0.166 0.000 0.915 2501 F CB 1.734 40.789 39.000 0.092 0.000 1.186 2501 F HN 0.337 nan 8.300 nan 0.000 0.456 2502 Y N 2.818 123.171 120.300 0.090 0.000 2.332 2502 Y HA 0.293 4.854 4.550 0.017 0.000 0.326 2502 Y C -0.118 175.741 175.900 -0.070 0.000 0.978 2502 Y CA -1.223 56.758 58.100 -0.197 0.000 1.205 2502 Y CB 0.970 39.245 38.460 -0.308 0.000 1.131 2502 Y HN 0.750 nan 8.280 nan 0.000 0.462 2503 Q N 4.245 123.696 119.800 -0.581 0.000 2.453 2503 Q HA -0.292 4.058 4.340 0.017 0.000 0.294 2503 Q C 0.529 176.424 176.000 -0.174 0.000 1.295 2503 Q CA 1.096 56.642 55.803 -0.428 0.000 0.853 2503 Q CB -1.559 26.838 28.738 -0.567 0.000 1.193 2503 Q HN 0.953 nan 8.270 nan 0.000 0.461 2504 S N -5.303 110.351 115.700 -0.078 0.000 2.765 2504 S HA -0.207 4.273 4.470 0.017 0.000 0.266 2504 S C 0.333 174.992 174.600 0.098 0.000 1.302 2504 S CA 1.673 59.847 58.200 -0.042 0.000 1.274 2504 S CB -1.084 62.068 63.200 -0.081 0.000 1.559 2504 S HN 0.837 nan 8.310 nan 0.000 0.658 2505 K N 1.731 122.224 120.400 0.156 0.000 2.182 2505 K HA 0.645 4.975 4.320 0.017 0.000 0.262 2505 K C -0.398 176.356 176.600 0.258 0.000 0.957 2505 K CA -0.515 55.884 56.287 0.188 0.000 0.842 2505 K CB 0.576 33.131 32.500 0.092 0.000 1.099 2505 K HN 0.303 nan 8.250 nan 0.000 0.438 2506 N N 2.593 121.409 118.700 0.193 0.000 2.442 2506 N HA 0.038 4.788 4.740 0.017 0.000 0.265 2506 N C 0.340 175.789 175.510 -0.101 0.000 1.138 2506 N CA -0.313 52.685 53.050 -0.086 0.000 0.956 2506 N CB 0.704 39.114 38.487 -0.128 0.000 1.067 2506 N HN 0.468 nan 8.380 nan 0.000 0.474 2507 I N 3.847 124.342 120.570 -0.124 0.000 2.530 2507 I HA -0.221 3.958 4.170 0.017 0.000 0.257 2507 I C 2.661 178.683 176.117 -0.158 0.000 1.179 2507 I CA 1.141 62.351 61.300 -0.149 0.000 1.440 2507 I CB -0.914 37.058 38.000 -0.047 0.000 1.087 2507 I HN 0.726 nan 8.210 nan 0.000 0.440 2508 S N 0.191 115.816 115.700 -0.124 0.000 2.420 2508 S HA -0.264 4.216 4.470 0.017 0.000 0.237 2508 S C 2.121 176.668 174.600 -0.089 0.000 1.023 2508 S CA 1.569 59.716 58.200 -0.088 0.000 0.991 2508 S CB -0.558 62.600 63.200 -0.071 0.000 0.792 2508 S HN 0.495 nan 8.310 nan 0.000 0.488 2509 E N 1.191 121.333 120.200 -0.098 0.000 2.396 2509 E HA -0.141 4.219 4.350 0.017 0.000 0.200 2509 E C 1.542 178.070 176.600 -0.119 0.000 1.023 2509 E CA 1.321 57.669 56.400 -0.087 0.000 0.857 2509 E CB -0.323 29.332 29.700 -0.075 0.000 0.775 2509 E HN 0.678 nan 8.360 nan 0.000 0.525 2510 K N 0.593 120.891 120.400 -0.170 0.000 2.500 2510 K HA 0.144 4.474 4.320 0.017 0.000 0.206 2510 K C 1.450 177.979 176.600 -0.119 0.000 1.034 2510 K CA 0.633 56.800 56.287 -0.200 0.000 1.179 2510 K CB -0.576 31.701 32.500 -0.370 0.000 0.884 2510 K HN 0.231 nan 8.250 nan 0.000 0.493 2511 L N -6.057 115.119 121.223 -0.079 0.000 2.920 2511 L HA 0.490 4.839 4.340 0.017 0.000 0.257 2511 L C 0.609 177.459 176.870 -0.034 0.000 1.150 2511 L CA 0.438 55.252 54.840 -0.044 0.000 0.959 2511 L CB -0.032 42.010 42.059 -0.029 0.000 1.321 2511 L HN 0.218 nan 8.230 nan 0.000 0.555 2512 Q N 0.151 119.926 119.800 -0.041 0.000 2.615 2512 Q HA 0.853 5.203 4.340 0.017 0.000 0.298 2512 Q C -0.177 175.803 176.000 -0.033 0.000 1.023 2512 Q CA -0.163 55.622 55.803 -0.030 0.000 0.768 2512 Q CB 0.294 29.018 28.738 -0.023 0.000 1.500 2512 Q HN 0.502 nan 8.270 nan 0.000 0.441 2513 E N 0.000 120.186 120.200 -0.024 0.000 2.725 2513 E HA 0.000 4.360 4.350 0.017 0.000 0.291 2513 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 2513 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2513 E HN 0.000 nan 8.360 nan 0.000 0.440