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 3nti_1_A DATA FIRST_RESID 2347 DATA SEQUENCE ELHNCVVVQF DGPMSFYVQM ESDVPALEQM TDKLLDAEQD LPAFSDLKEG DATA SEQUENCE ALCVAQFPED EVFYRAQIRK VLDDGKCEVH FIDFGNNAVT QQFRQLPEEL DATA SEQUENCE AKPARYSRHC ELDASTISXX XAALLQSFID TRFSETFQVE ILATKGTGTH DATA SEQUENCE VVRLFYQSKN ISEKLQ 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 0.000 176.531 176.600 -0.115 0.000 1.382 2347 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 2347 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 2348 L N 3.849 124.945 121.223 -0.212 0.000 2.307 2348 L HA 0.476 4.789 4.340 -0.045 0.000 0.284 2348 L C -0.721 176.031 176.870 -0.197 0.000 1.023 2348 L CA -0.434 54.311 54.840 -0.159 0.000 0.810 2348 L CB 1.151 43.048 42.059 -0.269 0.000 1.231 2348 L HN 0.510 nan 8.230 nan 0.000 0.423 2349 H N 1.803 120.884 119.070 0.019 0.000 2.459 2349 H HA 0.440 4.969 4.556 -0.045 0.000 0.332 2349 H C -0.315 175.059 175.328 0.077 0.000 1.094 2349 H CA -0.757 55.315 56.048 0.039 0.000 1.224 2349 H CB 0.809 30.596 29.762 0.041 0.000 1.449 2349 H HN 0.403 nan 8.280 nan 0.000 0.484 2350 N N 2.084 120.882 118.700 0.162 0.000 2.483 2350 N HA 0.183 4.896 4.740 -0.045 0.000 0.264 2350 N C -0.289 175.331 175.510 0.184 0.000 1.197 2350 N CA -0.006 53.135 53.050 0.153 0.000 0.927 2350 N CB 0.487 39.031 38.487 0.096 0.000 1.065 2350 N HN 0.698 nan 8.380 nan 0.000 0.461 2351 C N -0.941 118.494 119.300 0.225 0.000 3.340 2351 C HA 0.744 5.177 4.460 -0.045 0.000 0.333 2351 C C -0.738 174.396 174.990 0.239 0.000 1.464 2351 C CA -0.833 58.309 59.018 0.207 0.000 1.337 2351 C CB 0.924 28.784 27.740 0.200 0.000 1.740 2351 C HN 0.335 nan 8.230 nan 0.000 0.450 2352 V N 2.015 122.031 119.914 0.170 0.000 2.409 2352 V HA 0.407 4.500 4.120 -0.045 0.000 0.290 2352 V C -0.189 175.941 176.094 0.060 0.000 1.017 2352 V CA -0.275 62.118 62.300 0.154 0.000 0.841 2352 V CB 1.541 33.456 31.823 0.154 0.000 1.003 2352 V HN 0.839 nan 8.190 nan 0.000 0.426 2353 V N 6.429 126.257 119.914 -0.144 0.000 2.403 2353 V HA 0.042 4.135 4.120 -0.045 0.000 0.265 2353 V C 1.250 177.384 176.094 0.066 0.000 1.034 2353 V CA 0.764 63.010 62.300 -0.090 0.000 1.036 2353 V CB 0.945 32.501 31.823 -0.445 0.000 1.032 2353 V HN 0.838 nan 8.190 nan 0.000 0.478 2354 V N 2.306 122.314 119.914 0.156 0.000 2.825 2354 V HA 0.220 4.313 4.120 -0.045 0.000 0.246 2354 V C 0.534 176.735 176.094 0.178 0.000 1.068 2354 V CA 0.864 63.263 62.300 0.164 0.000 1.088 2354 V CB 0.606 32.524 31.823 0.157 0.000 0.733 2354 V HN 0.749 nan 8.190 nan 0.000 0.468 2355 Q N -0.140 119.812 119.800 0.255 0.000 2.397 2355 Q HA 0.618 4.931 4.340 -0.045 0.000 0.275 2355 Q C -1.717 174.544 176.000 0.435 0.000 1.090 2355 Q CA -0.803 55.171 55.803 0.285 0.000 0.809 2355 Q CB 2.172 31.058 28.738 0.246 0.000 1.362 2355 Q HN 0.413 nan 8.270 nan 0.000 0.431 2356 F N 3.182 123.240 119.950 0.180 0.000 3.152 2356 F HA 0.358 4.847 4.527 -0.065 0.000 0.367 2356 F C -0.798 175.069 175.800 0.112 0.000 1.272 2356 F CA -0.427 57.664 58.000 0.153 0.000 1.172 2356 F CB 1.541 40.561 39.000 0.033 0.000 1.552 2356 F HN 0.728 nan 8.300 nan 0.000 0.616 2357 D N 3.014 123.373 120.400 -0.067 0.000 2.360 2357 D HA 0.359 4.972 4.640 -0.045 0.000 0.210 2357 D C 1.033 177.256 176.300 -0.129 0.000 1.047 2357 D CA 0.829 54.819 54.000 -0.017 0.000 0.854 2357 D CB 1.125 41.938 40.800 0.021 0.000 0.936 2357 D HN 0.658 nan 8.370 nan 0.000 0.514 2358 G N 0.559 109.046 108.800 -0.522 0.000 2.317 2358 G HA2 0.126 4.059 3.960 -0.045 0.000 0.293 2358 G HA3 0.126 4.059 3.960 -0.045 0.000 0.293 2358 G C -2.682 171.779 174.900 -0.732 0.000 1.287 2358 G CA -0.701 44.164 45.100 -0.391 0.000 0.850 2358 G HN -0.308 nan 8.290 nan 0.000 0.515 2359 P HA 0.174 nan 4.420 nan 0.000 0.240 2359 P C 1.713 179.056 177.300 0.071 0.000 1.190 2359 P CA 0.567 63.595 63.100 -0.119 0.000 0.781 2359 P CB 0.272 31.984 31.700 0.020 0.000 0.931 2360 M N -1.870 117.738 119.600 0.014 0.000 2.501 2360 M HA 0.157 4.610 4.480 -0.045 0.000 0.261 2360 M C 0.618 176.957 176.300 0.065 0.000 1.129 2360 M CA 0.768 56.096 55.300 0.047 0.000 1.126 2360 M CB -0.568 32.039 32.600 0.011 0.000 1.359 2360 M HN -0.201 nan 8.290 nan 0.000 0.471 2361 S N 1.147 116.863 115.700 0.027 0.000 2.721 2361 S HA 0.589 5.032 4.470 -0.045 0.000 0.264 2361 S C -1.427 173.075 174.600 -0.165 0.000 1.161 2361 S CA -0.694 57.488 58.200 -0.029 0.000 1.113 2361 S CB 0.069 63.265 63.200 -0.006 0.000 1.079 2361 S HN 0.208 nan 8.310 nan 0.000 0.479 2362 F N 2.147 121.765 119.950 -0.555 0.000 2.635 2362 F HA 0.701 5.196 4.527 -0.053 0.000 0.314 2362 F C -2.100 173.437 175.800 -0.439 0.000 1.119 2362 F CA -1.407 56.331 58.000 -0.438 0.000 1.000 2362 F CB 0.367 39.130 39.000 -0.396 0.000 1.278 2362 F HN 0.279 nan 8.300 nan 0.000 0.446 2363 Y N 2.595 122.856 120.300 -0.065 0.000 2.376 2363 Y HA 0.747 5.267 4.550 -0.049 0.000 0.325 2363 Y C 0.344 176.272 175.900 0.046 0.000 1.199 2363 Y CA -1.010 57.038 58.100 -0.086 0.000 1.206 2363 Y CB 1.734 40.165 38.460 -0.048 0.000 1.229 2363 Y HN 0.743 nan 8.280 nan 0.000 0.480 2364 V N -0.630 119.378 119.914 0.157 0.000 3.181 2364 V HA 0.664 4.757 4.120 -0.045 0.000 0.308 2364 V C -1.365 174.796 176.094 0.111 0.000 1.214 2364 V CA -1.182 61.205 62.300 0.145 0.000 1.053 2364 V CB 2.284 34.194 31.823 0.145 0.000 1.069 2364 V HN 0.751 nan 8.190 nan 0.000 0.441 2365 Q N 2.175 122.030 119.800 0.093 0.000 2.325 2365 Q HA 0.602 4.915 4.340 -0.045 0.000 0.270 2365 Q C -1.061 174.988 176.000 0.082 0.000 1.020 2365 Q CA -0.885 54.955 55.803 0.061 0.000 0.785 2365 Q CB 2.107 30.850 28.738 0.008 0.000 1.259 2365 Q HN 0.728 nan 8.270 nan 0.000 0.452 2366 M N 1.689 121.339 119.600 0.083 0.000 2.217 2366 M HA 0.048 4.501 4.480 -0.045 0.000 0.354 2366 M C 1.139 177.487 176.300 0.080 0.000 1.225 2366 M CA 0.414 55.770 55.300 0.094 0.000 1.137 2366 M CB 0.396 33.046 32.600 0.083 0.000 1.576 2366 M HN 0.760 nan 8.290 nan 0.000 0.461 2367 E N 1.530 121.786 120.200 0.093 0.000 2.273 2367 E HA -0.183 4.140 4.350 -0.045 0.000 0.198 2367 E C 1.391 178.020 176.600 0.049 0.000 1.002 2367 E CA 1.614 58.055 56.400 0.068 0.000 0.828 2367 E CB 0.412 30.157 29.700 0.075 0.000 0.747 2367 E HN 0.813 nan 8.360 nan 0.000 0.491 2368 S N -0.390 115.349 115.700 0.065 0.000 2.470 2368 S HA -0.035 4.408 4.470 -0.045 0.000 0.225 2368 S C 1.245 175.863 174.600 0.030 0.000 1.006 2368 S CA 0.476 58.708 58.200 0.052 0.000 0.934 2368 S CB 0.249 63.497 63.200 0.080 0.000 0.778 2368 S HN 0.177 nan 8.310 nan 0.000 0.517 2369 D N 1.313 121.731 120.400 0.031 0.000 2.340 2369 D HA 0.182 4.795 4.640 -0.045 0.000 0.220 2369 D C 1.742 177.944 176.300 -0.163 0.000 1.039 2369 D CA 0.159 54.155 54.000 -0.007 0.000 0.866 2369 D CB 0.356 41.238 40.800 0.137 0.000 0.913 2369 D HN 0.268 nan 8.370 nan 0.000 0.523 2370 V N 1.876 121.733 119.914 -0.094 0.000 2.287 2370 V HA -0.195 3.898 4.120 -0.045 0.000 0.248 2370 V C -0.526 175.485 176.094 -0.138 0.000 1.053 2370 V CA 1.828 64.062 62.300 -0.110 0.000 1.027 2370 V CB -1.256 30.544 31.823 -0.038 0.000 0.646 2370 V HN 0.143 nan 8.190 nan 0.000 0.447 2371 P HA -0.189 nan 4.420 nan 0.000 0.214 2371 P C 1.753 178.961 177.300 -0.153 0.000 1.163 2371 P CA 2.203 65.248 63.100 -0.092 0.000 0.889 2371 P CB -0.215 31.453 31.700 -0.053 0.000 0.790 2372 A N -0.722 121.958 122.820 -0.233 0.000 1.908 2372 A HA -0.204 4.089 4.320 -0.045 0.000 0.218 2372 A C 2.161 179.423 177.584 -0.536 0.000 1.181 2372 A CA 1.723 53.556 52.037 -0.339 0.000 0.627 2372 A CB -1.734 17.042 19.000 -0.374 0.000 0.818 2372 A HN 0.184 nan 8.150 nan 0.000 0.445 2373 L N -0.089 120.690 121.223 -0.741 0.000 2.083 2373 L HA -0.130 4.183 4.340 -0.045 0.000 0.209 2373 L C 2.128 178.878 176.870 -0.200 0.000 1.083 2373 L CA 2.245 56.747 54.840 -0.564 0.000 0.752 2373 L CB -0.616 41.162 42.059 -0.469 0.000 0.899 2373 L HN 0.402 nan 8.230 nan 0.000 0.433 2374 E N -0.430 119.680 120.200 -0.151 0.000 2.110 2374 E HA -0.300 4.023 4.350 -0.045 0.000 0.193 2374 E C 2.020 178.603 176.600 -0.029 0.000 0.988 2374 E CA 1.540 57.910 56.400 -0.049 0.000 0.804 2374 E CB -0.123 29.553 29.700 -0.040 0.000 0.745 2374 E HN 0.747 nan 8.360 nan 0.000 0.458 2375 Q N 0.294 120.061 119.800 -0.056 0.000 2.083 2375 Q HA -0.143 4.170 4.340 -0.045 0.000 0.198 2375 Q C 2.232 178.238 176.000 0.009 0.000 0.969 2375 Q CA 1.130 56.921 55.803 -0.020 0.000 0.838 2375 Q CB -0.074 28.651 28.738 -0.022 0.000 0.900 2375 Q HN 0.101 nan 8.270 nan 0.000 0.436 2376 M N 0.474 120.079 119.600 0.009 0.000 2.106 2376 M HA -0.162 4.291 4.480 -0.045 0.000 0.259 2376 M C 1.779 178.130 176.300 0.085 0.000 1.068 2376 M CA 2.277 57.626 55.300 0.081 0.000 1.100 2376 M CB -0.590 32.097 32.600 0.146 0.000 1.351 2376 M HN 0.201 nan 8.290 nan 0.000 0.404 2377 T N 0.584 115.188 114.554 0.084 0.000 2.746 2377 T HA -0.139 4.185 4.350 -0.045 0.000 0.267 2377 T C 1.440 176.166 174.700 0.045 0.000 1.039 2377 T CA 1.599 63.755 62.100 0.093 0.000 1.142 2377 T CB -0.656 68.292 68.868 0.134 0.000 0.866 2377 T HN 0.451 nan 8.240 nan 0.000 0.444 2378 D N 1.593 122.013 120.400 0.034 0.000 2.092 2378 D HA -0.077 4.536 4.640 -0.045 0.000 0.193 2378 D C 2.146 178.457 176.300 0.018 0.000 0.994 2378 D CA 1.147 55.160 54.000 0.021 0.000 0.828 2378 D CB -0.260 40.550 40.800 0.016 0.000 0.963 2378 D HN 0.365 nan 8.370 nan 0.000 0.450 2379 K N 0.277 120.691 120.400 0.024 0.000 2.103 2379 K HA -0.051 4.242 4.320 -0.045 0.000 0.207 2379 K C 2.236 178.847 176.600 0.018 0.000 1.048 2379 K CA 0.540 56.841 56.287 0.023 0.000 0.930 2379 K CB -0.084 32.436 32.500 0.034 0.000 0.716 2379 K HN 0.132 nan 8.250 nan 0.000 0.444 2380 L N 0.332 121.569 121.223 0.024 0.000 2.418 2380 L HA -0.071 4.242 4.340 -0.045 0.000 0.218 2380 L C 1.853 178.714 176.870 -0.014 0.000 1.125 2380 L CA 0.092 54.938 54.840 0.011 0.000 0.835 2380 L CB 0.063 42.139 42.059 0.028 0.000 0.953 2380 L HN 0.166 nan 8.230 nan 0.000 0.454 2381 L N -0.619 120.597 121.223 -0.012 0.000 2.253 2381 L HA -0.051 4.262 4.340 -0.045 0.000 0.205 2381 L C 2.015 178.878 176.870 -0.012 0.000 1.078 2381 L CA 1.575 56.405 54.840 -0.016 0.000 0.805 2381 L CB -0.509 41.543 42.059 -0.012 0.000 0.963 2381 L HN 0.128 nan 8.230 nan 0.000 0.459 2382 D N -0.557 119.839 120.400 -0.006 0.000 2.264 2382 D HA -0.058 4.555 4.640 -0.045 0.000 0.208 2382 D C 1.437 177.729 176.300 -0.012 0.000 0.966 2382 D CA 1.092 55.089 54.000 -0.006 0.000 0.864 2382 D CB 0.660 41.460 40.800 0.000 0.000 0.933 2382 D HN 0.374 nan 8.370 nan 0.000 0.499 2383 A N -0.151 122.657 122.820 -0.019 0.000 2.456 2383 A HA 0.111 4.404 4.320 -0.045 0.000 0.237 2383 A C 1.740 179.288 177.584 -0.060 0.000 1.217 2383 A CA 0.065 52.084 52.037 -0.030 0.000 0.962 2383 A CB 0.122 19.109 19.000 -0.021 0.000 1.079 2383 A HN 0.134 nan 8.150 nan 0.000 0.536 2384 E N 0.182 120.341 120.200 -0.069 0.000 2.108 2384 E HA -0.377 3.946 4.350 -0.045 0.000 0.203 2384 E C 1.927 178.420 176.600 -0.178 0.000 1.022 2384 E CA 2.048 58.367 56.400 -0.135 0.000 0.823 2384 E CB -0.033 29.625 29.700 -0.070 0.000 0.744 2384 E HN 0.594 nan 8.360 nan 0.000 0.456 2385 Q N 0.571 120.311 119.800 -0.100 0.000 2.224 2385 Q HA -0.127 4.186 4.340 -0.045 0.000 0.203 2385 Q C 1.051 177.005 176.000 -0.076 0.000 0.970 2385 Q CA 1.896 57.649 55.803 -0.083 0.000 0.865 2385 Q CB 0.159 28.872 28.738 -0.041 0.000 0.922 2385 Q HN 0.373 nan 8.270 nan 0.000 0.445 2386 D N -0.551 119.809 120.400 -0.066 0.000 2.350 2386 D HA 0.034 4.647 4.640 -0.045 0.000 0.213 2386 D C -0.074 176.194 176.300 -0.053 0.000 1.031 2386 D CA 0.058 54.029 54.000 -0.047 0.000 0.861 2386 D CB 0.269 41.050 40.800 -0.031 0.000 0.926 2386 D HN 0.294 nan 8.370 nan 0.000 0.520 2387 L N 3.686 124.857 121.223 -0.087 0.000 2.462 2387 L HA 0.149 4.462 4.340 -0.045 0.000 0.272 2387 L C -1.706 175.130 176.870 -0.057 0.000 1.166 2387 L CA -1.336 53.457 54.840 -0.079 0.000 0.880 2387 L CB 0.058 42.039 42.059 -0.130 0.000 1.142 2387 L HN -0.192 nan 8.230 nan 0.000 0.473 2388 P HA 0.096 nan 4.420 nan 0.000 0.272 2388 P C -0.712 176.618 177.300 0.050 0.000 1.230 2388 P CA -0.536 62.574 63.100 0.017 0.000 0.788 2388 P CB 0.845 32.564 31.700 0.033 0.000 0.949 2389 A N 2.142 125.000 122.820 0.063 0.000 2.440 2389 A HA 0.279 4.572 4.320 -0.045 0.000 0.251 2389 A C -0.451 177.239 177.584 0.177 0.000 1.089 2389 A CA -0.272 51.836 52.037 0.118 0.000 0.779 2389 A CB -0.641 18.414 19.000 0.093 0.000 1.022 2389 A HN 0.544 nan 8.150 nan 0.000 0.492 2390 F N 3.433 123.445 119.950 0.102 0.000 2.385 2390 F HA 0.441 4.942 4.527 -0.044 0.000 0.360 2390 F C 0.977 176.829 175.800 0.087 0.000 1.122 2390 F CA -0.036 58.015 58.000 0.086 0.000 1.090 2390 F CB 1.468 40.534 39.000 0.111 0.000 1.150 2390 F HN 0.429 nan 8.300 nan 0.000 0.472 2391 S N 1.527 116.936 115.700 -0.485 0.000 2.629 2391 S HA 0.114 4.557 4.470 -0.045 0.000 0.236 2391 S C 0.017 174.276 174.600 -0.568 0.000 1.010 2391 S CA -0.338 57.632 58.200 -0.383 0.000 0.981 2391 S CB -0.406 62.702 63.200 -0.155 0.000 0.919 2391 S HN 0.675 nan 8.310 nan 0.000 0.514 2392 D N 2.497 122.275 120.400 -1.037 0.000 2.619 2392 D HA 0.231 4.844 4.640 -0.045 0.000 0.224 2392 D C -0.352 175.627 176.300 -0.535 0.000 1.133 2392 D CA -0.307 53.294 54.000 -0.666 0.000 1.017 2392 D CB -0.301 40.189 40.800 -0.517 0.000 1.077 2392 D HN 0.344 nan 8.370 nan 0.000 0.503 2393 L N 4.321 125.332 121.223 -0.354 0.000 2.385 2393 L HA 0.242 4.555 4.340 -0.045 0.000 0.285 2393 L C 0.389 177.192 176.870 -0.111 0.000 1.125 2393 L CA -0.187 54.523 54.840 -0.216 0.000 0.890 2393 L CB -0.364 41.534 42.059 -0.269 0.000 1.251 2393 L HN 0.309 nan 8.230 nan 0.000 0.445 2394 K N 1.846 122.221 120.400 -0.042 0.000 2.469 2394 K HA 0.459 4.752 4.320 -0.045 0.000 0.254 2394 K C -0.797 175.797 176.600 -0.009 0.000 0.939 2394 K CA -0.930 55.341 56.287 -0.026 0.000 0.812 2394 K CB 1.975 34.465 32.500 -0.018 0.000 1.301 2394 K HN 0.193 nan 8.250 nan 0.000 0.433 2395 E N 0.778 120.969 120.200 -0.015 0.000 2.585 2395 E HA -0.003 4.320 4.350 -0.045 0.000 0.252 2395 E C 0.656 177.250 176.600 -0.009 0.000 0.981 2395 E CA 1.684 58.076 56.400 -0.014 0.000 0.943 2395 E CB 0.277 29.968 29.700 -0.015 0.000 0.923 2395 E HN 0.952 nan 8.360 nan 0.000 0.486 2396 G N 2.456 111.249 108.800 -0.012 0.000 2.279 2396 G HA2 -0.300 3.633 3.960 -0.045 0.000 0.223 2396 G HA3 -0.300 3.633 3.960 -0.045 0.000 0.223 2396 G C 0.463 175.361 174.900 -0.004 0.000 1.015 2396 G CA -0.199 44.893 45.100 -0.012 0.000 0.621 2396 G HN 0.847 nan 8.290 nan 0.000 0.506 2397 A N 0.510 123.342 122.820 0.019 0.000 2.561 2397 A HA 0.553 4.846 4.320 -0.045 0.000 0.234 2397 A C 0.251 177.804 177.584 -0.051 0.000 1.055 2397 A CA 0.670 52.732 52.037 0.042 0.000 0.756 2397 A CB 0.378 19.498 19.000 0.200 0.000 0.986 2397 A HN 1.146 nan 8.150 nan 0.000 0.505 2398 L N 2.070 123.233 121.223 -0.100 0.000 2.325 2398 L HA 0.630 4.944 4.340 -0.045 0.000 0.279 2398 L C 0.379 177.020 176.870 -0.383 0.000 1.054 2398 L CA 0.531 55.278 54.840 -0.156 0.000 0.804 2398 L CB 1.229 43.236 42.059 -0.086 0.000 1.200 2398 L HN 1.158 nan 8.230 nan 0.000 0.436 2399 C N 0.425 119.522 119.300 -0.340 0.000 3.230 2399 C HA 0.739 5.173 4.460 -0.045 0.000 0.376 2399 C C -1.086 173.848 174.990 -0.093 0.000 1.956 2399 C CA -0.978 57.757 59.018 -0.473 0.000 1.141 2399 C CB 1.222 28.399 27.740 -0.939 0.000 2.302 2399 C HN 0.382 nan 8.230 nan 0.000 0.422 2400 V N 1.760 121.696 119.914 0.037 0.000 2.376 2400 V HA 0.746 4.839 4.120 -0.045 0.000 0.287 2400 V C 0.486 176.866 176.094 0.477 0.000 1.015 2400 V CA 0.483 62.930 62.300 0.245 0.000 0.834 2400 V CB 0.719 32.648 31.823 0.177 0.000 1.001 2400 V HN 1.383 nan 8.190 nan 0.000 0.428 2401 A N 3.951 127.081 122.820 0.516 0.000 2.320 2401 A HA 0.741 5.034 4.320 -0.045 0.000 0.334 2401 A C -0.350 177.397 177.584 0.272 0.000 1.147 2401 A CA -0.643 51.670 52.037 0.460 0.000 0.820 2401 A CB 1.378 20.597 19.000 0.364 0.000 1.218 2401 A HN 0.754 nan 8.150 nan 0.000 0.482 2402 Q N 0.838 120.468 119.800 -0.283 0.000 2.279 2402 Q HA 0.352 4.666 4.340 -0.045 0.000 0.256 2402 Q C -1.544 174.432 176.000 -0.041 0.000 0.937 2402 Q CA -0.395 55.004 55.803 -0.674 0.000 0.933 2402 Q CB 0.570 28.598 28.738 -1.183 0.000 1.189 2402 Q HN 0.584 nan 8.270 nan 0.000 0.417 2403 F N 8.144 127.957 119.950 -0.229 0.000 2.404 2403 F HA 0.340 4.810 4.527 -0.095 0.000 0.359 2403 F C -2.075 173.615 175.800 -0.184 0.000 1.134 2403 F CA -2.660 55.209 58.000 -0.219 0.000 1.160 2403 F CB 1.004 39.712 39.000 -0.485 0.000 1.186 2403 F HN 0.597 nan 8.300 nan 0.000 0.526 2404 P HA -0.273 nan 4.420 nan 0.000 0.220 2404 P C 1.285 178.284 177.300 -0.500 0.000 1.155 2404 P CA 2.040 64.955 63.100 -0.309 0.000 0.880 2404 P CB 0.188 31.776 31.700 -0.187 0.000 0.790 2405 E N -1.194 118.423 120.200 -0.972 0.000 2.106 2405 E HA -0.163 4.160 4.350 -0.045 0.000 0.192 2405 E C 1.210 177.486 176.600 -0.540 0.000 0.984 2405 E CA 1.200 57.114 56.400 -0.810 0.000 0.806 2405 E CB -0.304 28.741 29.700 -1.091 0.000 0.750 2405 E HN 0.330 nan 8.360 nan 0.000 0.458 2406 D N -0.402 119.681 120.400 -0.528 0.000 2.323 2406 D HA -0.027 4.586 4.640 -0.045 0.000 0.218 2406 D C 0.266 176.467 176.300 -0.164 0.000 0.973 2406 D CA 0.371 54.249 54.000 -0.204 0.000 0.890 2406 D CB 0.357 41.172 40.800 0.024 0.000 1.011 2406 D HN -0.004 nan 8.370 nan 0.000 0.499 2407 E N -0.944 119.133 120.200 -0.205 0.000 3.547 2407 E HA -0.126 4.197 4.350 -0.045 0.000 0.309 2407 E C -0.640 175.841 176.600 -0.199 0.000 0.855 2407 E CA 0.171 56.453 56.400 -0.196 0.000 1.122 2407 E CB -1.763 27.859 29.700 -0.129 0.000 1.569 2407 E HN 0.146 nan 8.360 nan 0.000 0.429 2408 V N 0.910 120.710 119.914 -0.191 0.000 2.630 2408 V HA 0.510 4.603 4.120 -0.045 0.000 0.305 2408 V C 0.316 176.147 176.094 -0.437 0.000 1.046 2408 V CA -0.474 61.681 62.300 -0.242 0.000 0.934 2408 V CB 1.053 32.720 31.823 -0.261 0.000 1.003 2408 V HN 0.050 nan 8.190 nan 0.000 0.451 2409 F N 3.273 123.012 119.950 -0.352 0.000 2.404 2409 F HA 0.625 5.130 4.527 -0.038 0.000 0.345 2409 F C -0.241 175.288 175.800 -0.452 0.000 1.110 2409 F CA -0.066 57.798 58.000 -0.227 0.000 1.130 2409 F CB 0.896 39.843 39.000 -0.088 0.000 1.129 2409 F HN 0.339 nan 8.300 nan 0.000 0.500 2410 Y N 0.960 121.397 120.300 0.229 0.000 2.545 2410 Y HA 0.489 5.021 4.550 -0.030 0.000 0.348 2410 Y C -0.054 176.049 175.900 0.338 0.000 1.002 2410 Y CA -1.610 56.622 58.100 0.219 0.000 1.039 2410 Y CB 1.385 39.843 38.460 -0.003 0.000 1.271 2410 Y HN 0.332 nan 8.280 nan 0.000 0.467 2411 R N 1.601 122.364 120.500 0.437 0.000 2.502 2411 R HA 0.495 4.808 4.340 -0.045 0.000 0.292 2411 R C -0.554 175.937 176.300 0.319 0.000 0.998 2411 R CA 0.222 56.495 56.100 0.289 0.000 1.056 2411 R CB 0.029 30.455 30.300 0.209 0.000 0.939 2411 R HN 0.699 nan 8.270 nan 0.000 0.411 2412 A N 2.655 125.585 122.820 0.182 0.000 2.566 2412 A HA 0.399 4.692 4.320 -0.045 0.000 0.292 2412 A C -1.396 176.177 177.584 -0.018 0.000 1.112 2412 A CA -0.721 51.341 52.037 0.042 0.000 0.707 2412 A CB 2.233 21.183 19.000 -0.083 0.000 1.302 2412 A HN 0.665 nan 8.150 nan 0.000 0.409 2413 Q N 1.081 120.854 119.800 -0.044 0.000 2.310 2413 Q HA 0.582 4.895 4.340 -0.045 0.000 0.270 2413 Q C -1.400 174.578 176.000 -0.037 0.000 1.025 2413 Q CA -0.529 55.257 55.803 -0.028 0.000 0.772 2413 Q CB 1.148 29.894 28.738 0.013 0.000 1.253 2413 Q HN 0.700 nan 8.270 nan 0.000 0.450 2414 I N 3.927 124.474 120.570 -0.039 0.000 2.683 2414 I HA -0.047 4.096 4.170 -0.045 0.000 0.286 2414 I C 1.163 177.266 176.117 -0.023 0.000 1.175 2414 I CA 0.077 61.358 61.300 -0.031 0.000 1.429 2414 I CB 0.464 38.435 38.000 -0.049 0.000 1.371 2414 I HN 0.618 nan 8.210 nan 0.000 0.569 2415 R N 4.711 125.203 120.500 -0.014 0.000 2.191 2415 R HA 0.305 4.618 4.340 -0.045 0.000 0.196 2415 R C -0.093 176.203 176.300 -0.006 0.000 0.991 2415 R CA 0.625 56.717 56.100 -0.013 0.000 1.075 2415 R CB 0.232 30.526 30.300 -0.009 0.000 1.040 2415 R HN 0.557 nan 8.270 nan 0.000 0.526 2416 K N -0.066 120.336 120.400 0.004 0.000 2.546 2416 K HA 0.386 4.679 4.320 -0.045 0.000 0.264 2416 K C -1.336 175.272 176.600 0.013 0.000 0.937 2416 K CA -0.649 55.643 56.287 0.007 0.000 0.833 2416 K CB 3.303 35.811 32.500 0.014 0.000 1.378 2416 K HN -0.286 nan 8.250 nan 0.000 0.432 2417 V N 4.127 124.045 119.914 0.006 0.000 2.350 2417 V HA 0.323 4.416 4.120 -0.045 0.000 0.276 2417 V C 0.094 176.203 176.094 0.025 0.000 1.028 2417 V CA -0.540 61.766 62.300 0.010 0.000 0.860 2417 V CB 0.606 32.423 31.823 -0.010 0.000 0.990 2417 V HN 0.571 nan 8.190 nan 0.000 0.453 2418 L N 3.122 124.373 121.223 0.046 0.000 2.874 2418 L HA 0.597 4.910 4.340 -0.045 0.000 0.229 2418 L C -0.154 176.743 176.870 0.044 0.000 1.200 2418 L CA -0.949 53.918 54.840 0.045 0.000 0.976 2418 L CB 0.643 42.736 42.059 0.056 0.000 1.887 2418 L HN 0.474 nan 8.230 nan 0.000 0.543 2419 D N -0.595 119.830 120.400 0.042 0.000 2.253 2419 D HA 0.194 4.807 4.640 -0.045 0.000 0.249 2419 D C -0.885 175.443 176.300 0.048 0.000 1.049 2419 D CA -0.128 53.894 54.000 0.037 0.000 0.929 2419 D CB 0.533 41.350 40.800 0.028 0.000 1.176 2419 D HN 0.365 nan 8.370 nan 0.000 0.437 2420 D N 1.595 122.021 120.400 0.044 0.000 2.746 2420 D HA -0.166 4.447 4.640 -0.045 0.000 0.241 2420 D C 1.201 177.546 176.300 0.075 0.000 1.140 2420 D CA 1.180 55.209 54.000 0.049 0.000 0.707 2420 D CB -1.112 39.712 40.800 0.039 0.000 1.034 2420 D HN 0.881 nan 8.370 nan 0.000 0.423 2421 G N -0.258 108.599 108.800 0.094 0.000 2.328 2421 G HA2 -0.416 3.517 3.960 -0.045 0.000 0.256 2421 G HA3 -0.416 3.517 3.960 -0.045 0.000 0.256 2421 G C 0.475 175.522 174.900 0.246 0.000 1.014 2421 G CA 0.971 46.168 45.100 0.162 0.000 0.620 2421 G HN 0.526 nan 8.290 nan 0.000 0.530 2422 K N 0.002 120.505 120.400 0.171 0.000 2.436 2422 K HA 0.484 4.777 4.320 -0.045 0.000 0.275 2422 K C -0.095 176.641 176.600 0.227 0.000 0.999 2422 K CA 0.315 56.715 56.287 0.188 0.000 0.980 2422 K CB 0.871 33.434 32.500 0.105 0.000 0.919 2422 K HN 0.231 nan 8.250 nan 0.000 0.484 2423 C N 1.822 121.314 119.300 0.321 0.000 2.686 2423 C HA 0.186 4.619 4.460 -0.045 0.000 0.318 2423 C C -0.439 174.667 174.990 0.193 0.000 1.160 2423 C CA -0.844 58.324 59.018 0.249 0.000 1.396 2423 C CB 1.419 29.319 27.740 0.268 0.000 1.924 2423 C HN 0.862 nan 8.230 nan 0.000 0.471 2424 E N 2.070 122.330 120.200 0.100 0.000 2.180 2424 E HA 0.492 4.815 4.350 -0.045 0.000 0.283 2424 E C -0.226 176.391 176.600 0.028 0.000 1.061 2424 E CA -0.154 56.281 56.400 0.059 0.000 0.861 2424 E CB 0.764 30.487 29.700 0.037 0.000 1.056 2424 E HN 0.625 nan 8.360 nan 0.000 0.407 2425 V N 2.136 122.031 119.914 -0.032 0.000 2.994 2425 V HA 0.558 4.651 4.120 -0.045 0.000 0.318 2425 V C -0.977 174.938 176.094 -0.299 0.000 1.085 2425 V CA -0.870 61.338 62.300 -0.153 0.000 0.998 2425 V CB 1.639 33.335 31.823 -0.212 0.000 1.063 2425 V HN 0.789 nan 8.190 nan 0.000 0.447 2426 H N 1.824 120.641 119.070 -0.422 0.000 2.547 2426 H HA 0.623 5.153 4.556 -0.042 0.000 0.342 2426 H C -1.540 173.503 175.328 -0.475 0.000 1.048 2426 H CA -0.907 54.902 56.048 -0.398 0.000 1.204 2426 H CB 1.458 31.089 29.762 -0.219 0.000 1.493 2426 H HN 0.611 nan 8.280 nan 0.000 0.511 2427 F N 7.299 126.893 119.950 -0.593 0.000 2.462 2427 F HA 0.116 4.610 4.527 -0.055 0.000 0.354 2427 F C 1.428 176.978 175.800 -0.417 0.000 1.192 2427 F CA -0.629 57.146 58.000 -0.375 0.000 1.173 2427 F CB -0.295 38.458 39.000 -0.411 0.000 1.402 2427 F HN 0.670 nan 8.300 nan 0.000 0.595 2428 I N -1.262 119.287 120.570 -0.035 0.000 2.315 2428 I HA -0.249 3.894 4.170 -0.045 0.000 0.251 2428 I C 1.420 177.556 176.117 0.031 0.000 1.125 2428 I CA 1.795 63.129 61.300 0.058 0.000 1.392 2428 I CB -0.326 37.741 38.000 0.113 0.000 1.065 2428 I HN 0.285 nan 8.210 nan 0.000 0.424 2429 D N -0.378 120.059 120.400 0.061 0.000 2.340 2429 D HA 0.083 4.696 4.640 -0.045 0.000 0.220 2429 D C 1.367 177.393 176.300 -0.456 0.000 1.039 2429 D CA 0.911 54.858 54.000 -0.088 0.000 0.866 2429 D CB 0.179 40.968 40.800 -0.018 0.000 0.913 2429 D HN 0.480 nan 8.370 nan 0.000 0.523 2430 F N -0.626 119.246 119.950 -0.130 0.000 2.463 2430 F HA 0.315 4.814 4.527 -0.048 0.000 0.271 2430 F C 2.075 177.739 175.800 -0.226 0.000 0.888 2430 F CA 0.498 58.378 58.000 -0.201 0.000 1.149 2430 F CB 0.323 39.096 39.000 -0.379 0.000 1.071 2430 F HN 0.032 nan 8.300 nan 0.000 0.802 2431 G N -0.098 108.541 108.800 -0.269 0.000 2.421 2431 G HA2 -0.181 3.752 3.960 -0.045 0.000 0.188 2431 G HA3 -0.181 3.752 3.960 -0.045 0.000 0.188 2431 G C -0.046 174.442 174.900 -0.687 0.000 1.001 2431 G CA -0.079 44.615 45.100 -0.676 0.000 0.693 2431 G HN 0.406 nan 8.290 nan 0.000 0.479 2432 N N 0.992 119.472 118.700 -0.366 0.000 2.458 2432 N HA 0.546 5.259 4.740 -0.045 0.000 0.271 2432 N C -0.486 174.890 175.510 -0.223 0.000 1.210 2432 N CA -0.094 52.822 53.050 -0.224 0.000 0.978 2432 N CB 0.954 39.352 38.487 -0.149 0.000 1.206 2432 N HN 0.180 nan 8.380 nan 0.000 0.536 2433 N N -1.608 117.045 118.700 -0.079 0.000 2.525 2433 N HA 0.847 5.560 4.740 -0.045 0.000 0.288 2433 N C -1.244 174.297 175.510 0.051 0.000 1.242 2433 N CA -0.465 52.551 53.050 -0.058 0.000 0.905 2433 N CB 1.831 40.323 38.487 0.008 0.000 1.258 2433 N HN 0.905 nan 8.380 nan 0.000 0.551 2434 A N -0.594 122.247 122.820 0.034 0.000 2.549 2434 A HA 0.517 4.810 4.320 -0.045 0.000 0.291 2434 A C -1.864 175.771 177.584 0.086 0.000 1.034 2434 A CA -0.544 51.579 52.037 0.143 0.000 0.655 2434 A CB 0.489 19.727 19.000 0.397 0.000 1.299 2434 A HN 0.302 nan 8.150 nan 0.000 0.427 2435 V N 0.910 120.882 119.914 0.096 0.000 2.459 2435 V HA 0.868 4.961 4.120 -0.045 0.000 0.295 2435 V C 0.390 176.522 176.094 0.064 0.000 1.029 2435 V CA 0.308 62.655 62.300 0.079 0.000 0.874 2435 V CB 1.389 33.249 31.823 0.062 0.000 0.985 2435 V HN 1.342 nan 8.190 nan 0.000 0.438 2436 T N 2.818 117.401 114.554 0.049 0.000 2.731 2436 T HA 0.434 4.757 4.350 -0.045 0.000 0.300 2436 T C -0.365 174.245 174.700 -0.149 0.000 1.283 2436 T CA -0.261 61.796 62.100 -0.071 0.000 1.005 2436 T CB 2.314 71.105 68.868 -0.129 0.000 1.420 2436 T HN 0.627 nan 8.240 nan 0.000 0.503 2437 Q N -0.486 119.129 119.800 -0.308 0.000 2.126 2437 Q HA 0.238 4.551 4.340 -0.045 0.000 0.233 2437 Q C -0.487 175.183 176.000 -0.549 0.000 0.788 2437 Q CA -0.280 55.359 55.803 -0.273 0.000 0.968 2437 Q CB 1.054 29.762 28.738 -0.051 0.000 1.163 2437 Q HN 0.378 nan 8.270 nan 0.000 0.471 2438 Q N 0.852 120.280 119.800 -0.621 0.000 2.421 2438 Q HA 0.334 4.647 4.340 -0.045 0.000 0.242 2438 Q C -1.037 174.785 176.000 -0.297 0.000 1.024 2438 Q CA 0.321 55.942 55.803 -0.303 0.000 0.891 2438 Q CB 0.160 28.872 28.738 -0.044 0.000 1.222 2438 Q HN 0.097 nan 8.270 nan 0.000 0.483 2439 F N 0.999 121.167 119.950 0.363 0.000 2.522 2439 F HA 0.632 5.131 4.527 -0.046 0.000 0.324 2439 F C 0.656 176.638 175.800 0.303 0.000 1.077 2439 F CA -0.940 57.288 58.000 0.380 0.000 0.944 2439 F CB 1.899 41.139 39.000 0.400 0.000 1.175 2439 F HN 0.103 nan 8.300 nan 0.000 0.468 2440 R N 0.552 121.280 120.500 0.380 0.000 2.836 2440 R HA 0.368 4.681 4.340 -0.045 0.000 0.269 2440 R C -1.211 175.170 176.300 0.134 0.000 1.010 2440 R CA -1.362 54.836 56.100 0.163 0.000 0.930 2440 R CB 2.216 32.418 30.300 -0.164 0.000 1.218 2440 R HN 0.629 nan 8.270 nan 0.000 0.473 2441 Q N 0.833 120.709 119.800 0.127 0.000 2.421 2441 Q HA 0.144 4.457 4.340 -0.045 0.000 0.255 2441 Q C -0.988 175.011 176.000 -0.002 0.000 1.013 2441 Q CA 0.053 55.910 55.803 0.089 0.000 0.895 2441 Q CB 0.637 29.448 28.738 0.122 0.000 1.271 2441 Q HN 0.215 nan 8.270 nan 0.000 0.460 2442 L N 5.487 126.689 121.223 -0.034 0.000 2.295 2442 L HA 0.492 4.805 4.340 -0.045 0.000 0.281 2442 L C -2.467 174.403 176.870 -0.001 0.000 1.018 2442 L CA -2.085 52.740 54.840 -0.025 0.000 0.841 2442 L CB 1.090 43.115 42.059 -0.056 0.000 1.218 2442 L HN 0.483 nan 8.230 nan 0.000 0.424 2443 P HA 0.034 nan 4.420 nan 0.000 0.263 2443 P C 0.037 177.346 177.300 0.015 0.000 1.175 2443 P CA 0.231 63.339 63.100 0.015 0.000 0.761 2443 P CB 0.668 32.377 31.700 0.015 0.000 0.794 2444 E N 1.587 121.796 120.200 0.016 0.000 2.265 2444 E HA -0.208 4.115 4.350 -0.045 0.000 0.196 2444 E C 1.608 178.217 176.600 0.015 0.000 0.996 2444 E CA 0.938 57.346 56.400 0.014 0.000 0.832 2444 E CB -0.312 29.397 29.700 0.015 0.000 0.756 2444 E HN 0.631 nan 8.360 nan 0.000 0.491 2445 E N 0.795 121.006 120.200 0.019 0.000 2.152 2445 E HA -0.144 4.180 4.350 -0.045 0.000 0.192 2445 E C 1.154 177.773 176.600 0.030 0.000 0.983 2445 E CA 0.717 57.131 56.400 0.023 0.000 0.818 2445 E CB 0.039 29.753 29.700 0.023 0.000 0.758 2445 E HN 0.316 nan 8.360 nan 0.000 0.467 2446 L N 0.365 121.608 121.223 0.033 0.000 2.685 2446 L HA 0.284 4.597 4.340 -0.045 0.000 0.233 2446 L C 1.496 178.390 176.870 0.040 0.000 1.173 2446 L CA 0.231 55.099 54.840 0.048 0.000 0.961 2446 L CB 0.426 42.516 42.059 0.052 0.000 1.217 2446 L HN 0.125 nan 8.230 nan 0.000 0.478 2447 A N -0.826 122.006 122.820 0.020 0.000 2.287 2447 A HA 0.121 4.414 4.320 -0.045 0.000 0.214 2447 A C 2.045 179.624 177.584 -0.009 0.000 1.228 2447 A CA -0.133 51.906 52.037 0.004 0.000 0.939 2447 A CB 0.262 19.260 19.000 -0.002 0.000 0.992 2447 A HN 0.144 nan 8.150 nan 0.000 0.502 2448 K N 0.476 120.876 120.400 -0.000 0.000 2.057 2448 K HA 0.005 4.298 4.320 -0.045 0.000 0.206 2448 K C -1.497 175.088 176.600 -0.025 0.000 1.050 2448 K CA 0.636 56.919 56.287 -0.007 0.000 0.935 2448 K CB -1.286 31.218 32.500 0.007 0.000 0.715 2448 K HN 0.349 nan 8.250 nan 0.000 0.439 2449 P HA -0.044 nan 4.420 nan 0.000 0.268 2449 P C -0.838 176.339 177.300 -0.205 0.000 1.208 2449 P CA 0.159 63.215 63.100 -0.073 0.000 0.777 2449 P CB 0.648 32.357 31.700 0.015 0.000 0.875 2450 A N 2.577 125.215 122.820 -0.303 0.000 2.296 2450 A HA 0.339 4.632 4.320 -0.045 0.000 0.264 2450 A C 0.346 177.607 177.584 -0.538 0.000 1.097 2450 A CA -0.511 51.337 52.037 -0.316 0.000 0.811 2450 A CB 0.096 18.963 19.000 -0.222 0.000 1.072 2450 A HN 0.667 nan 8.150 nan 0.000 0.495 2451 R N -0.498 119.813 120.500 -0.314 0.000 2.590 2451 R HA 0.149 4.462 4.340 -0.045 0.000 0.274 2451 R C -1.071 175.037 176.300 -0.319 0.000 1.061 2451 R CA 0.274 56.218 56.100 -0.260 0.000 1.081 2451 R CB 0.025 30.285 30.300 -0.065 0.000 0.984 2451 R HN 0.643 nan 8.270 nan 0.000 0.448 2452 Y N 0.572 120.852 120.300 -0.033 0.000 2.468 2452 Y HA 0.099 4.620 4.550 -0.048 0.000 0.268 2452 Y C 0.578 176.430 175.900 -0.080 0.000 1.177 2452 Y CA -0.121 57.939 58.100 -0.065 0.000 1.265 2452 Y CB 0.315 38.709 38.460 -0.110 0.000 1.103 2452 Y HN 0.711 nan 8.280 nan 0.000 0.522 2453 S N 0.123 115.859 115.700 0.059 0.000 2.513 2453 S HA 0.729 5.172 4.470 -0.045 0.000 0.299 2453 S C -0.634 174.044 174.600 0.128 0.000 1.087 2453 S CA -1.022 57.222 58.200 0.073 0.000 1.012 2453 S CB 2.162 65.389 63.200 0.044 0.000 1.044 2453 S HN 0.206 nan 8.310 nan 0.000 0.485 2454 R N 1.731 122.310 120.500 0.133 0.000 2.387 2454 R HA 0.346 4.659 4.340 -0.045 0.000 0.314 2454 R C -0.654 175.661 176.300 0.025 0.000 0.958 2454 R CA -0.787 55.366 56.100 0.088 0.000 0.846 2454 R CB 0.857 31.231 30.300 0.123 0.000 1.147 2454 R HN 0.729 nan 8.270 nan 0.000 0.447 2455 H N 2.698 121.666 119.070 -0.170 0.000 2.886 2455 H HA 0.127 4.662 4.556 -0.035 0.000 0.329 2455 H C -0.613 174.394 175.328 -0.534 0.000 1.044 2455 H CA -0.044 55.667 56.048 -0.562 0.000 1.456 2455 H CB 0.485 29.973 29.762 -0.457 0.000 1.464 2455 H HN 0.569 nan 8.280 nan 0.000 0.573 2456 C N 3.870 122.929 119.300 -0.401 0.000 3.161 2456 C HA 0.622 5.055 4.460 -0.045 0.000 0.330 2456 C C -0.509 174.160 174.990 -0.535 0.000 1.396 2456 C CA -0.584 58.092 59.018 -0.570 0.000 1.536 2456 C CB 1.899 29.015 27.740 -1.041 0.000 1.978 2456 C HN 1.002 nan 8.230 nan 0.000 0.454 2457 E N 0.159 120.192 120.200 -0.279 0.000 2.393 2457 E HA 0.507 4.830 4.350 -0.045 0.000 0.282 2457 E C -2.121 174.595 176.600 0.192 0.000 1.096 2457 E CA -0.732 55.732 56.400 0.108 0.000 0.866 2457 E CB 0.379 30.092 29.700 0.022 0.000 1.232 2457 E HN 0.513 nan 8.360 nan 0.000 0.431 2458 L N 0.844 122.208 121.223 0.236 0.000 2.375 2458 L HA 0.452 4.766 4.340 -0.045 0.000 0.268 2458 L C 0.155 177.071 176.870 0.077 0.000 1.058 2458 L CA -1.157 53.772 54.840 0.149 0.000 0.803 2458 L CB 0.812 42.948 42.059 0.127 0.000 1.212 2458 L HN 0.615 nan 8.230 nan 0.000 0.451 2459 D N 0.781 121.211 120.400 0.050 0.000 2.401 2459 D HA 0.125 4.738 4.640 -0.045 0.000 0.254 2459 D C 0.735 177.049 176.300 0.023 0.000 1.192 2459 D CA 0.209 54.227 54.000 0.029 0.000 0.885 2459 D CB 1.780 42.594 40.800 0.023 0.000 1.147 2459 D HN 0.603 nan 8.370 nan 0.000 0.478 2460 A N 3.332 126.162 122.820 0.017 0.000 2.019 2460 A HA -0.149 4.144 4.320 -0.045 0.000 0.219 2460 A C 2.145 179.734 177.584 0.008 0.000 1.164 2460 A CA 1.476 53.520 52.037 0.012 0.000 0.644 2460 A CB -0.405 18.599 19.000 0.007 0.000 0.805 2460 A HN 0.560 nan 8.150 nan 0.000 0.449 2461 S N -0.410 115.294 115.700 0.007 0.000 2.469 2461 S HA -0.119 4.324 4.470 -0.045 0.000 0.238 2461 S C 1.707 176.310 174.600 0.005 0.000 0.998 2461 S CA 2.055 60.258 58.200 0.005 0.000 0.957 2461 S CB -0.420 62.784 63.200 0.006 0.000 0.764 2461 S HN 0.839 nan 8.310 nan 0.000 0.514 2462 T N -0.897 113.661 114.554 0.006 0.000 3.084 2462 T HA 0.445 4.768 4.350 -0.045 0.000 0.270 2462 T C 0.000 174.699 174.700 -0.002 0.000 1.008 2462 T CA -0.463 61.638 62.100 0.002 0.000 0.900 2462 T CB -0.373 68.496 68.868 0.002 0.000 1.084 2462 T HN 0.383 nan 8.240 nan 0.000 0.538 2463 I N -2.026 118.545 120.570 0.001 0.000 2.582 2463 I HA 0.972 5.115 4.170 -0.045 0.000 0.292 2463 I C -0.518 175.599 176.117 -0.000 0.000 1.066 2463 I CA -1.087 60.212 61.300 -0.001 0.000 1.053 2463 I CB 1.620 39.623 38.000 0.005 0.000 1.241 2463 I HN 0.206 nan 8.210 nan 0.000 0.421 2469 A N 0.271 123.122 122.820 0.051 0.000 2.204 2469 A HA 0.187 4.480 4.320 -0.045 0.000 0.220 2469 A C 2.189 179.799 177.584 0.043 0.000 1.165 2469 A CA 2.642 54.712 52.037 0.053 0.000 0.671 2469 A CB -1.119 17.906 19.000 0.042 0.000 0.792 2469 A HN 1.685 nan 8.150 nan 0.000 0.473 2470 L N -1.582 119.658 121.223 0.028 0.000 2.095 2470 L HA 0.275 4.588 4.340 -0.045 0.000 0.204 2470 L C 2.534 179.415 176.870 0.019 0.000 1.080 2470 L CA 1.910 56.759 54.840 0.016 0.000 0.759 2470 L CB -1.277 40.777 42.059 -0.009 0.000 0.914 2470 L HN 0.538 nan 8.230 nan 0.000 0.439 2471 L N -1.104 120.119 121.223 -0.001 0.000 2.179 2471 L HA -0.149 4.164 4.340 -0.045 0.000 0.208 2471 L C 2.888 179.727 176.870 -0.052 0.000 1.096 2471 L CA 1.557 56.377 54.840 -0.033 0.000 0.779 2471 L CB 0.093 42.121 42.059 -0.051 0.000 0.922 2471 L HN 0.724 nan 8.230 nan 0.000 0.443 2472 Q N 0.548 120.351 119.800 0.005 0.000 2.014 2472 Q HA -0.261 4.052 4.340 -0.045 0.000 0.207 2472 Q C 2.231 178.207 176.000 -0.041 0.000 0.993 2472 Q CA 3.104 58.906 55.803 -0.001 0.000 0.850 2472 Q CB -0.428 28.384 28.738 0.122 0.000 0.916 2472 Q HN 0.597 nan 8.270 nan 0.000 0.417 2473 S N -0.737 114.975 115.700 0.020 0.000 2.399 2473 S HA -0.161 4.282 4.470 -0.045 0.000 0.231 2473 S C 1.884 176.481 174.600 -0.004 0.000 1.022 2473 S CA 1.026 59.238 58.200 0.019 0.000 0.983 2473 S CB -0.880 62.340 63.200 0.035 0.000 0.803 2473 S HN 0.499 nan 8.310 nan 0.000 0.480 2474 F N 2.399 122.267 119.950 -0.137 0.000 2.134 2474 F HA 0.024 4.526 4.527 -0.041 0.000 0.299 2474 F C 2.004 177.680 175.800 -0.207 0.000 1.097 2474 F CA 1.201 59.094 58.000 -0.179 0.000 1.264 2474 F CB -0.145 38.737 39.000 -0.197 0.000 1.001 2474 F HN 0.114 nan 8.300 nan 0.000 0.479 2475 I N 0.222 120.707 120.570 -0.141 0.000 2.277 2475 I HA -0.217 3.926 4.170 -0.045 0.000 0.243 2475 I C 1.881 177.922 176.117 -0.126 0.000 1.094 2475 I CA 1.246 62.416 61.300 -0.217 0.000 1.393 2475 I CB -1.274 36.316 38.000 -0.684 0.000 1.078 2475 I HN 0.115 nan 8.210 nan 0.000 0.417 2476 D N 0.815 121.165 120.400 -0.085 0.000 2.178 2476 D HA -0.133 4.480 4.640 -0.045 0.000 0.201 2476 D C 1.947 178.326 176.300 0.132 0.000 0.980 2476 D CA 1.325 55.371 54.000 0.077 0.000 0.842 2476 D CB -0.246 40.603 40.800 0.081 0.000 0.948 2476 D HN 0.273 nan 8.370 nan 0.000 0.472 2477 T N 0.540 115.070 114.554 -0.042 0.000 3.098 2477 T HA -0.014 4.309 4.350 -0.045 0.000 0.266 2477 T C 1.306 175.847 174.700 -0.264 0.000 1.145 2477 T CA 0.555 62.590 62.100 -0.109 0.000 1.092 2477 T CB 0.167 68.925 68.868 -0.183 0.000 0.908 2477 T HN 0.178 nan 8.240 nan 0.000 0.526 2478 R N 0.558 120.918 120.500 -0.234 0.000 2.690 2478 R HA 0.210 4.523 4.340 -0.045 0.000 0.419 2478 R C 0.956 177.225 176.300 -0.053 0.000 1.090 2478 R CA -0.229 55.735 56.100 -0.226 0.000 1.064 2478 R CB -0.226 29.951 30.300 -0.204 0.000 1.391 2478 R HN 0.465 nan 8.270 nan 0.000 0.586 2479 F N 0.961 120.965 119.950 0.090 0.000 2.192 2479 F HA -0.161 4.403 4.527 0.061 0.000 0.301 2479 F C 1.592 177.471 175.800 0.131 0.000 1.079 2479 F CA 1.143 59.199 58.000 0.093 0.000 1.303 2479 F CB -0.596 38.436 39.000 0.053 0.000 1.024 2479 F HN -0.117 nan 8.300 nan 0.000 0.494 2480 S N -0.953 114.562 115.700 -0.308 0.000 2.573 2480 S HA 0.334 4.777 4.470 -0.045 0.000 0.244 2480 S C -0.142 174.454 174.600 -0.007 0.000 0.984 2480 S CA -0.705 57.469 58.200 -0.042 0.000 1.001 2480 S CB -0.766 62.326 63.200 -0.179 0.000 0.788 2480 S HN 0.558 nan 8.310 nan 0.000 0.456 2481 E N 0.503 120.771 120.200 0.113 0.000 2.369 2481 E HA 0.369 4.692 4.350 -0.045 0.000 0.270 2481 E C -1.118 175.662 176.600 0.301 0.000 0.909 2481 E CA -0.908 55.568 56.400 0.127 0.000 0.775 2481 E CB 1.608 31.328 29.700 0.034 0.000 1.270 2481 E HN 0.037 nan 8.360 nan 0.000 0.445 2482 T N 1.894 116.539 114.554 0.151 0.000 2.832 2482 T HA 0.346 4.669 4.350 -0.045 0.000 0.296 2482 T C -0.717 174.104 174.700 0.203 0.000 0.968 2482 T CA 0.021 62.258 62.100 0.228 0.000 1.107 2482 T CB -0.029 68.896 68.868 0.094 0.000 0.916 2482 T HN 0.168 nan 8.240 nan 0.000 0.517 2483 F N 1.142 121.185 119.950 0.154 0.000 2.656 2483 F HA 0.617 5.119 4.527 -0.042 0.000 0.394 2483 F C 0.630 176.548 175.800 0.197 0.000 1.168 2483 F CA -1.155 56.975 58.000 0.216 0.000 1.135 2483 F CB 1.088 40.252 39.000 0.273 0.000 1.480 2483 F HN 0.310 nan 8.300 nan 0.000 0.500 2484 Q N 0.484 120.590 119.800 0.509 0.000 2.309 2484 Q HA 0.625 4.939 4.340 -0.045 0.000 0.273 2484 Q C -1.749 174.556 176.000 0.509 0.000 1.040 2484 Q CA -0.917 55.114 55.803 0.379 0.000 0.834 2484 Q CB 3.319 32.173 28.738 0.193 0.000 1.345 2484 Q HN 0.489 nan 8.270 nan 0.000 0.414 2485 V N -1.521 118.635 119.914 0.403 0.000 2.864 2485 V HA 0.654 4.747 4.120 -0.045 0.000 0.314 2485 V C -0.702 175.615 176.094 0.372 0.000 1.073 2485 V CA -0.827 61.713 62.300 0.401 0.000 0.956 2485 V CB 2.077 34.051 31.823 0.251 0.000 1.023 2485 V HN 0.841 nan 8.190 nan 0.000 0.435 2486 E N 2.389 122.811 120.200 0.371 0.000 2.186 2486 E HA 0.490 4.813 4.350 -0.045 0.000 0.255 2486 E C -1.464 175.229 176.600 0.155 0.000 0.881 2486 E CA -0.887 55.688 56.400 0.292 0.000 0.752 2486 E CB 1.550 31.479 29.700 0.382 0.000 1.176 2486 E HN 0.731 nan 8.360 nan 0.000 0.421 2487 I N 5.934 126.530 120.570 0.043 0.000 2.421 2487 I HA -0.011 4.132 4.170 -0.045 0.000 0.291 2487 I C 1.147 177.253 176.117 -0.017 0.000 1.089 2487 I CA 0.408 61.648 61.300 -0.100 0.000 1.354 2487 I CB 0.593 38.387 38.000 -0.344 0.000 1.413 2487 I HN 0.677 nan 8.210 nan 0.000 0.513 2488 L N 5.542 126.774 121.223 0.015 0.000 2.270 2488 L HA 0.339 4.652 4.340 -0.045 0.000 0.210 2488 L C 0.948 177.830 176.870 0.020 0.000 1.104 2488 L CA 0.379 55.239 54.840 0.033 0.000 0.804 2488 L CB -0.195 41.892 42.059 0.047 0.000 0.937 2488 L HN 0.803 nan 8.230 nan 0.000 0.450 2489 A N -1.412 121.417 122.820 0.016 0.000 2.522 2489 A HA 0.547 4.840 4.320 -0.045 0.000 0.291 2489 A C -0.919 176.715 177.584 0.084 0.000 1.039 2489 A CA -0.481 51.575 52.037 0.031 0.000 0.643 2489 A CB 0.810 19.825 19.000 0.025 0.000 1.310 2489 A HN -0.145 nan 8.150 nan 0.000 0.436 2490 T N 2.312 116.922 114.554 0.093 0.000 2.864 2490 T HA 0.346 4.670 4.350 -0.045 0.000 0.310 2490 T C -0.068 174.642 174.700 0.015 0.000 1.040 2490 T CA -0.417 61.762 62.100 0.133 0.000 0.977 2490 T CB 0.551 69.503 68.868 0.140 0.000 0.976 2490 T HN 0.573 nan 8.240 nan 0.000 0.459 2491 K N 1.386 121.770 120.400 -0.027 0.000 2.344 2491 K HA 0.107 4.400 4.320 -0.045 0.000 0.260 2491 K C 1.751 178.307 176.600 -0.074 0.000 0.988 2491 K CA 0.070 56.321 56.287 -0.060 0.000 0.909 2491 K CB 0.376 32.818 32.500 -0.096 0.000 0.968 2491 K HN 0.707 nan 8.250 nan 0.000 0.505 2492 G N 0.443 109.204 108.800 -0.065 0.000 2.485 2492 G HA2 -0.250 3.683 3.960 -0.045 0.000 0.221 2492 G HA3 -0.250 3.683 3.960 -0.045 0.000 0.221 2492 G C 1.102 175.954 174.900 -0.080 0.000 1.115 2492 G CA 1.497 46.560 45.100 -0.062 0.000 0.751 2492 G HN 0.706 nan 8.290 nan 0.000 0.567 2493 T N -2.871 111.618 114.554 -0.108 0.000 3.206 2493 T HA 0.459 4.782 4.350 -0.045 0.000 0.253 2493 T C 1.715 176.320 174.700 -0.159 0.000 1.042 2493 T CA 0.694 62.719 62.100 -0.125 0.000 0.931 2493 T CB 0.418 69.203 68.868 -0.138 0.000 1.029 2493 T HN 1.203 nan 8.240 nan 0.000 0.564 2494 G N 1.009 109.709 108.800 -0.167 0.000 2.241 2494 G HA2 -0.266 3.667 3.960 -0.045 0.000 0.244 2494 G HA3 -0.266 3.667 3.960 -0.045 0.000 0.244 2494 G C 0.314 175.010 174.900 -0.340 0.000 0.998 2494 G CA -0.010 44.958 45.100 -0.220 0.000 0.621 2494 G HN 0.628 nan 8.290 nan 0.000 0.519 2495 T N 3.407 117.762 114.554 -0.332 0.000 2.817 2495 T HA 0.418 4.741 4.350 -0.045 0.000 0.295 2495 T C 0.300 174.852 174.700 -0.247 0.000 0.958 2495 T CA -0.109 61.752 62.100 -0.398 0.000 1.157 2495 T CB 0.208 68.746 68.868 -0.550 0.000 0.898 2495 T HN 0.309 nan 8.240 nan 0.000 0.536 2496 H N 2.102 121.072 119.070 -0.166 0.000 2.707 2496 H HA 0.275 4.803 4.556 -0.047 0.000 0.359 2496 H C -0.056 175.201 175.328 -0.119 0.000 1.113 2496 H CA -0.442 55.532 56.048 -0.125 0.000 1.422 2496 H CB 0.687 30.380 29.762 -0.117 0.000 1.443 2496 H HN 0.229 nan 8.280 nan 0.000 0.591 2497 V N 5.088 125.049 119.914 0.077 0.000 2.357 2497 V HA 0.307 4.400 4.120 -0.045 0.000 0.284 2497 V C 0.360 176.484 176.094 0.051 0.000 1.018 2497 V CA -0.400 61.923 62.300 0.038 0.000 0.841 2497 V CB 1.089 32.927 31.823 0.025 0.000 0.991 2497 V HN 0.641 nan 8.190 nan 0.000 0.437 2498 V N 3.602 123.563 119.914 0.079 0.000 3.084 2498 V HA 0.761 4.854 4.120 -0.045 0.000 0.311 2498 V C -0.830 175.341 176.094 0.129 0.000 1.311 2498 V CA -1.292 61.073 62.300 0.108 0.000 1.062 2498 V CB 2.571 34.472 31.823 0.130 0.000 1.113 2498 V HN 0.687 nan 8.190 nan 0.000 0.468 2499 R N 0.548 121.131 120.500 0.138 0.000 2.513 2499 R HA 0.697 5.010 4.340 -0.045 0.000 0.301 2499 R C -1.776 174.524 176.300 -0.001 0.000 0.968 2499 R CA -0.657 55.442 56.100 -0.001 0.000 0.872 2499 R CB 1.930 32.178 30.300 -0.088 0.000 1.177 2499 R HN 0.646 nan 8.270 nan 0.000 0.444 2500 L N 4.165 125.364 121.223 -0.041 0.000 2.275 2500 L HA 0.520 4.833 4.340 -0.045 0.000 0.288 2500 L C -1.346 175.504 176.870 -0.033 0.000 1.046 2500 L CA -0.235 54.683 54.840 0.129 0.000 0.805 2500 L CB 0.555 42.749 42.059 0.225 0.000 1.193 2500 L HN 0.463 nan 8.230 nan 0.000 0.426 2501 F N 4.691 124.815 119.950 0.288 0.000 2.507 2501 F HA 0.411 4.910 4.527 -0.046 0.000 0.327 2501 F C -0.835 175.136 175.800 0.286 0.000 1.068 2501 F CA -0.449 57.691 58.000 0.234 0.000 0.965 2501 F CB 1.513 40.605 39.000 0.152 0.000 1.192 2501 F HN 0.396 nan 8.300 nan 0.000 0.476 2502 Y N 2.388 122.823 120.300 0.226 0.000 2.609 2502 Y HA 0.259 4.783 4.550 -0.043 0.000 0.350 2502 Y C -0.280 175.616 175.900 -0.008 0.000 1.050 2502 Y CA -0.969 57.114 58.100 -0.030 0.000 1.290 2502 Y CB 0.178 38.606 38.460 -0.052 0.000 1.094 2502 Y HN 0.765 nan 8.280 nan 0.000 0.583 2503 Q N 3.230 122.849 119.800 -0.301 0.000 2.506 2503 Q HA -0.252 4.061 4.340 -0.045 0.000 0.268 2503 Q C 0.442 176.399 176.000 -0.071 0.000 1.002 2503 Q CA 1.019 56.661 55.803 -0.267 0.000 1.052 2503 Q CB -1.812 26.655 28.738 -0.452 0.000 1.383 2503 Q HN 0.862 nan 8.270 nan 0.000 0.537 2504 S N -4.766 110.967 115.700 0.055 0.000 2.581 2504 S HA -0.128 4.315 4.470 -0.045 0.000 0.264 2504 S C 0.125 174.869 174.600 0.240 0.000 1.362 2504 S CA 1.203 59.477 58.200 0.123 0.000 1.150 2504 S CB -0.996 62.218 63.200 0.024 0.000 1.424 2504 S HN 0.733 nan 8.310 nan 0.000 0.682 2505 K N 1.935 122.486 120.400 0.251 0.000 2.347 2505 K HA 0.601 4.894 4.320 -0.045 0.000 0.262 2505 K C -0.325 176.370 176.600 0.158 0.000 1.052 2505 K CA -0.446 55.956 56.287 0.192 0.000 0.946 2505 K CB 0.309 32.904 32.500 0.159 0.000 1.220 2505 K HN 0.324 nan 8.250 nan 0.000 0.450 2506 N N 2.932 121.665 118.700 0.056 0.000 2.386 2506 N HA -0.096 4.618 4.740 -0.045 0.000 0.273 2506 N C 1.094 176.515 175.510 -0.149 0.000 1.331 2506 N CA -0.163 52.694 53.050 -0.322 0.000 0.891 2506 N CB 0.070 38.337 38.487 -0.368 0.000 1.139 2506 N HN 0.709 nan 8.380 nan 0.000 0.487 2507 I N 1.458 121.961 120.570 -0.112 0.000 2.908 2507 I HA -0.237 3.906 4.170 -0.045 0.000 0.271 2507 I C 1.641 177.667 176.117 -0.151 0.000 1.275 2507 I CA 1.148 62.381 61.300 -0.112 0.000 1.446 2507 I CB -0.531 37.446 38.000 -0.039 0.000 1.092 2507 I HN 0.456 nan 8.210 nan 0.000 0.482 2508 S N 1.942 117.561 115.700 -0.135 0.000 2.442 2508 S HA -0.207 4.236 4.470 -0.045 0.000 0.236 2508 S C 1.672 176.214 174.600 -0.095 0.000 1.007 2508 S CA 1.064 59.201 58.200 -0.105 0.000 0.965 2508 S CB -0.577 62.565 63.200 -0.098 0.000 0.773 2508 S HN 0.797 nan 8.310 nan 0.000 0.504 2509 E N 1.923 122.063 120.200 -0.100 0.000 2.265 2509 E HA 0.013 4.336 4.350 -0.045 0.000 0.196 2509 E C 1.586 178.122 176.600 -0.107 0.000 0.996 2509 E CA 1.423 57.773 56.400 -0.083 0.000 0.832 2509 E CB -0.956 28.705 29.700 -0.065 0.000 0.756 2509 E HN 0.702 nan 8.360 nan 0.000 0.491 2510 K N 1.502 121.807 120.400 -0.159 0.000 2.627 2510 K HA 0.336 4.629 4.320 -0.045 0.000 0.212 2510 K C 0.088 176.609 176.600 -0.131 0.000 1.041 2510 K CA 0.229 56.401 56.287 -0.191 0.000 1.205 2510 K CB -0.696 31.593 32.500 -0.352 0.000 0.936 2510 K HN 0.203 nan 8.250 nan 0.000 0.489 2511 L N 1.256 122.426 121.223 -0.088 0.000 2.471 2511 L HA 0.380 4.693 4.340 -0.045 0.000 0.263 2511 L C -1.129 175.718 176.870 -0.038 0.000 0.985 2511 L CA -0.855 53.951 54.840 -0.057 0.000 0.868 2511 L CB 1.841 43.873 42.059 -0.045 0.000 1.203 2511 L HN 0.335 nan 8.230 nan 0.000 0.429 2512 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 2512 Q HA 0.000 4.313 4.340 -0.045 0.000 0.214 2512 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 2512 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2512 Q HN 0.000 nan 8.270 nan 0.000 0.481