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 1kq5_1_B DATA FIRST_RESID 2368 DATA SEQUENCE MPPRKELVGN KWFIENYENE TESLVIDANK DESIFIGKCS QVLVQIKGKV DATA SEQUENCE NAISLSETES CSVVLDSSIS GMDVIKSNKF GIQVNHSLPQ ISIDKSDGGN DATA SEQUENCE IYLSKESLNT EIYTSCSTAI NVNLPIGEDD DYVEFPISEQ MKHSFADGKF DATA SEQUENCE KSAVFE 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 2368 M HA 0.000 nan 4.480 nan 0.000 0.227 2368 M C 0.000 176.320 176.300 0.034 0.000 1.140 2368 M CA 0.000 55.323 55.300 0.039 0.000 0.988 2368 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2369 P HA 0.570 nan 4.420 nan 0.000 0.278 2369 P C -2.812 174.500 177.300 0.020 0.000 1.258 2369 P CA -1.370 61.733 63.100 0.004 0.000 0.811 2369 P CB -0.408 31.292 31.700 -0.000 0.000 1.063 2370 P HA 0.094 nan 4.420 nan 0.000 0.266 2370 P C -0.085 177.320 177.300 0.175 0.000 1.186 2370 P CA 0.573 63.633 63.100 -0.067 0.000 0.767 2370 P CB 0.374 31.802 31.700 -0.452 0.000 0.820 2371 R N 2.484 123.250 120.500 0.443 0.000 2.604 2371 R HA 0.475 4.814 4.340 -0.002 0.000 0.281 2371 R C -1.075 175.463 176.300 0.395 0.000 1.020 2371 R CA -0.686 55.618 56.100 0.340 0.000 0.899 2371 R CB 1.191 31.649 30.300 0.263 0.000 1.205 2371 R HN 0.231 nan 8.270 nan 0.000 0.450 2372 K N 3.861 124.456 120.400 0.325 0.000 3.204 2372 K HA 0.120 4.439 4.320 -0.002 0.000 0.196 2372 K C -1.749 175.102 176.600 0.418 0.000 1.229 2372 K CA -0.104 56.374 56.287 0.319 0.000 0.820 2372 K CB 0.559 33.221 32.500 0.270 0.000 1.130 2372 K HN 0.867 nan 8.250 nan 0.000 0.569 2373 E N 0.939 121.373 120.200 0.391 0.000 2.277 2373 E HA 0.451 4.799 4.350 -0.002 0.000 0.266 2373 E C -0.974 175.622 176.600 -0.007 0.000 0.901 2373 E CA -1.224 55.312 56.400 0.227 0.000 0.782 2373 E CB 2.057 31.818 29.700 0.101 0.000 1.228 2373 E HN 0.045 nan 8.360 nan 0.000 0.424 2374 L N 2.469 123.378 121.223 -0.523 0.000 2.272 2374 L HA 0.350 4.689 4.340 -0.002 0.000 0.289 2374 L C -1.356 175.290 176.870 -0.373 0.000 1.032 2374 L CA -0.661 53.628 54.840 -0.919 0.000 0.810 2374 L CB 1.520 42.605 42.059 -1.624 0.000 1.205 2374 L HN 0.543 nan 8.230 nan 0.000 0.422 2375 V N 7.268 127.075 119.914 -0.177 0.000 2.293 2375 V HA 0.703 4.822 4.120 -0.002 0.000 0.275 2375 V C 0.957 177.005 176.094 -0.078 0.000 1.021 2375 V CA 0.364 62.601 62.300 -0.106 0.000 0.815 2375 V CB -0.042 31.722 31.823 -0.098 0.000 1.025 2375 V HN 1.123 nan 8.190 nan 0.000 0.448 2376 G N 5.812 114.549 108.800 -0.106 0.000 2.687 2376 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.303 2376 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.303 2376 G C 0.402 175.243 174.900 -0.098 0.000 1.209 2376 G CA 0.642 45.696 45.100 -0.075 0.000 0.968 2376 G HN 1.179 nan 8.290 nan 0.000 0.549 2377 N N 0.872 119.535 118.700 -0.060 0.000 2.416 2377 N HA 0.332 5.071 4.740 -0.002 0.000 0.267 2377 N C -0.352 175.133 175.510 -0.043 0.000 1.294 2377 N CA -0.004 53.012 53.050 -0.057 0.000 0.891 2377 N CB 0.591 39.070 38.487 -0.013 0.000 1.238 2377 N HN 0.719 nan 8.380 nan 0.000 0.508 2378 K N 0.466 120.833 120.400 -0.055 0.000 2.579 2378 K HA 0.192 4.511 4.320 -0.002 0.000 0.250 2378 K C -1.366 175.221 176.600 -0.023 0.000 0.952 2378 K CA -0.437 55.851 56.287 0.001 0.000 0.857 2378 K CB 1.345 33.939 32.500 0.156 0.000 1.123 2378 K HN 0.084 nan 8.250 nan 0.000 0.433 2379 W N 3.085 124.371 121.300 -0.024 0.000 2.345 2379 W HA 0.251 4.909 4.660 -0.002 0.000 0.308 2379 W C -0.355 176.086 176.519 -0.131 0.000 1.273 2379 W CA -0.298 57.054 57.345 0.011 0.000 1.243 2379 W CB 0.457 29.902 29.460 -0.023 0.000 1.260 2379 W HN 0.389 nan 8.180 nan 0.000 0.509 2380 F N 4.905 125.056 119.950 0.335 0.000 2.426 2380 F HA 0.450 4.975 4.527 -0.003 0.000 0.348 2380 F C -0.274 175.665 175.800 0.232 0.000 1.124 2380 F CA -0.983 57.194 58.000 0.293 0.000 1.008 2380 F CB 0.764 39.898 39.000 0.223 0.000 1.139 2380 F HN -0.063 nan 8.300 nan 0.000 0.452 2381 I N 3.378 124.067 120.570 0.197 0.000 2.466 2381 I HA 0.328 4.497 4.170 -0.002 0.000 0.279 2381 I C -0.631 175.479 176.117 -0.011 0.000 1.033 2381 I CA -0.515 60.783 61.300 -0.004 0.000 1.123 2381 I CB 1.117 38.993 38.000 -0.207 0.000 1.237 2381 I HN 0.550 nan 8.210 nan 0.000 0.460 2382 E N 4.423 124.711 120.200 0.146 0.000 2.410 2382 E HA 0.532 4.881 4.350 -0.002 0.000 0.269 2382 E C -0.820 175.984 176.600 0.339 0.000 0.937 2382 E CA -1.190 55.332 56.400 0.204 0.000 0.793 2382 E CB 1.244 31.114 29.700 0.283 0.000 1.314 2382 E HN 0.397 nan 8.360 nan 0.000 0.447 2383 N N 0.915 119.773 118.700 0.262 0.000 2.614 2383 N HA -0.219 4.520 4.740 -0.002 0.000 0.276 2383 N C -1.574 174.137 175.510 0.336 0.000 1.119 2383 N CA 1.059 54.252 53.050 0.238 0.000 0.742 2383 N CB -1.092 37.491 38.487 0.159 0.000 0.900 2383 N HN 0.376 nan 8.380 nan 0.000 0.549 2384 Y N 0.037 120.354 120.300 0.028 0.000 2.373 2384 Y HA 0.343 4.892 4.550 -0.002 0.000 0.336 2384 Y C 0.470 176.378 175.900 0.014 0.000 0.979 2384 Y CA -0.767 57.345 58.100 0.020 0.000 1.080 2384 Y CB 1.383 39.851 38.460 0.013 0.000 1.190 2384 Y HN 0.062 nan 8.280 nan 0.000 0.446 2385 E N 2.136 122.382 120.200 0.076 0.000 2.222 2385 E HA 0.247 4.596 4.350 -0.002 0.000 0.267 2385 E C -0.572 176.059 176.600 0.051 0.000 0.963 2385 E CA -0.979 55.453 56.400 0.053 0.000 0.837 2385 E CB 0.833 30.542 29.700 0.015 0.000 1.183 2385 E HN 0.557 nan 8.360 nan 0.000 0.403 2386 N N 2.603 121.329 118.700 0.043 0.000 2.998 2386 N HA -0.191 4.548 4.740 -0.002 0.000 0.310 2386 N C -0.560 174.973 175.510 0.039 0.000 1.111 2386 N CA 0.845 53.917 53.050 0.036 0.000 0.815 2386 N CB -0.231 38.268 38.487 0.021 0.000 0.986 2386 N HN 0.335 nan 8.380 nan 0.000 0.616 2387 E N 0.880 121.116 120.200 0.060 0.000 2.130 2387 E HA 0.056 4.405 4.350 -0.002 0.000 0.284 2387 E C 1.294 177.918 176.600 0.040 0.000 1.018 2387 E CA -0.215 56.225 56.400 0.067 0.000 0.817 2387 E CB 1.490 31.263 29.700 0.122 0.000 1.078 2387 E HN 0.396 nan 8.360 nan 0.000 0.396 2388 T N 2.131 116.702 114.554 0.029 0.000 2.746 2388 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 2388 T C 0.643 175.352 174.700 0.015 0.000 1.039 2388 T CA 1.234 63.344 62.100 0.017 0.000 1.142 2388 T CB 0.280 69.155 68.868 0.012 0.000 0.866 2388 T HN 0.166 nan 8.240 nan 0.000 0.444 2389 E N 1.406 121.619 120.200 0.022 0.000 2.222 2389 E HA 0.363 4.711 4.350 -0.002 0.000 0.272 2389 E C -0.805 175.804 176.600 0.015 0.000 0.982 2389 E CA -0.210 56.199 56.400 0.015 0.000 0.842 2389 E CB 1.790 31.499 29.700 0.016 0.000 1.144 2389 E HN 0.260 nan 8.360 nan 0.000 0.397 2390 S N 2.343 118.041 115.700 -0.003 0.000 2.516 2390 S HA 0.093 4.561 4.470 -0.002 0.000 0.282 2390 S C -0.225 174.359 174.600 -0.026 0.000 1.286 2390 S CA -0.606 57.583 58.200 -0.019 0.000 1.066 2390 S CB -0.031 63.150 63.200 -0.031 0.000 0.884 2390 S HN 0.325 nan 8.310 nan 0.000 0.491 2391 L N 7.832 129.028 121.223 -0.044 0.000 2.278 2391 L HA 0.493 4.832 4.340 -0.002 0.000 0.287 2391 L C -0.671 176.124 176.870 -0.125 0.000 1.072 2391 L CA 0.180 54.975 54.840 -0.074 0.000 0.819 2391 L CB 0.666 42.651 42.059 -0.124 0.000 1.176 2391 L HN 0.505 nan 8.230 nan 0.000 0.435 2392 V N 6.578 126.415 119.914 -0.128 0.000 2.630 2392 V HA 0.539 4.657 4.120 -0.002 0.000 0.305 2392 V C 0.101 176.034 176.094 -0.269 0.000 1.046 2392 V CA -0.590 61.609 62.300 -0.168 0.000 0.934 2392 V CB 1.913 33.665 31.823 -0.119 0.000 1.003 2392 V HN 0.584 nan 8.190 nan 0.000 0.451 2393 I N 2.287 122.659 120.570 -0.330 0.000 2.534 2393 I HA 0.364 4.532 4.170 -0.002 0.000 0.288 2393 I C -1.380 174.513 176.117 -0.373 0.000 1.077 2393 I CA -0.432 60.543 61.300 -0.541 0.000 1.051 2393 I CB 2.226 39.762 38.000 -0.773 0.000 1.234 2393 I HN 0.586 nan 8.210 nan 0.000 0.425 2394 D N 6.049 126.271 120.400 -0.297 0.000 2.467 2394 D HA 0.509 5.148 4.640 -0.002 0.000 0.220 2394 D C 0.074 176.345 176.300 -0.049 0.000 1.103 2394 D CA 0.040 53.964 54.000 -0.126 0.000 0.886 2394 D CB 1.328 42.099 40.800 -0.049 0.000 1.025 2394 D HN 0.572 nan 8.370 nan 0.000 0.514 2395 A N 3.150 125.941 122.820 -0.048 0.000 2.239 2395 A HA 0.618 4.937 4.320 -0.002 0.000 0.303 2395 A C 0.097 177.740 177.584 0.099 0.000 1.114 2395 A CA -0.656 51.434 52.037 0.088 0.000 0.871 2395 A CB 0.722 19.753 19.000 0.052 0.000 1.201 2395 A HN 0.490 nan 8.150 nan 0.000 0.506 2396 N N -0.947 117.831 118.700 0.131 0.000 2.312 2396 N HA 0.212 4.951 4.740 -0.002 0.000 0.296 2396 N C 0.061 175.617 175.510 0.077 0.000 1.193 2396 N CA -0.379 52.726 53.050 0.091 0.000 0.773 2396 N CB 1.879 40.422 38.487 0.094 0.000 1.435 2396 N HN 0.709 nan 8.380 nan 0.000 0.484 2397 K N -0.480 119.954 120.400 0.057 0.000 2.442 2397 K HA -0.114 4.205 4.320 -0.002 0.000 0.198 2397 K C 0.205 176.832 176.600 0.046 0.000 1.044 2397 K CA 1.474 57.789 56.287 0.048 0.000 0.948 2397 K CB -0.092 32.431 32.500 0.040 0.000 0.762 2397 K HN 0.436 nan 8.250 nan 0.000 0.472 2398 D N 0.452 120.882 120.400 0.050 0.000 2.369 2398 D HA 0.024 4.662 4.640 -0.002 0.000 0.211 2398 D C -0.208 176.120 176.300 0.047 0.000 1.077 2398 D CA -0.110 53.914 54.000 0.041 0.000 0.842 2398 D CB 0.083 40.902 40.800 0.032 0.000 0.947 2398 D HN 0.325 nan 8.370 nan 0.000 0.509 2399 E N 0.054 120.298 120.200 0.074 0.000 2.250 2399 E HA 0.559 4.908 4.350 -0.002 0.000 0.269 2399 E C -0.610 176.049 176.600 0.097 0.000 1.018 2399 E CA -0.711 55.748 56.400 0.099 0.000 0.873 2399 E CB 1.540 31.359 29.700 0.199 0.000 1.134 2399 E HN -0.100 nan 8.360 nan 0.000 0.403 2400 S N 1.137 116.893 115.700 0.093 0.000 2.542 2400 S HA 0.508 4.977 4.470 -0.002 0.000 0.293 2400 S C -0.647 174.006 174.600 0.089 0.000 1.089 2400 S CA -0.772 57.466 58.200 0.063 0.000 0.961 2400 S CB 0.954 64.165 63.200 0.019 0.000 1.062 2400 S HN 0.290 nan 8.310 nan 0.000 0.483 2401 I N 2.633 123.235 120.570 0.053 0.000 2.406 2401 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 2401 I C -1.047 175.055 176.117 -0.024 0.000 0.999 2401 I CA -0.537 60.786 61.300 0.038 0.000 1.124 2401 I CB 1.109 39.103 38.000 -0.010 0.000 1.289 2401 I HN 0.629 nan 8.210 nan 0.000 0.441 2402 F N 7.870 127.671 119.950 -0.249 0.000 2.493 2402 F HA 0.661 5.187 4.527 -0.002 0.000 0.329 2402 F C -0.850 174.845 175.800 -0.175 0.000 1.126 2402 F CA -0.761 57.069 58.000 -0.285 0.000 0.937 2402 F CB 1.189 39.865 39.000 -0.540 0.000 1.146 2402 F HN 0.254 nan 8.300 nan 0.000 0.442 2403 I N 5.667 125.567 120.570 -1.116 0.000 2.447 2403 I HA 0.695 4.864 4.170 -0.002 0.000 0.287 2403 I C -0.019 175.475 176.117 -1.038 0.000 1.023 2403 I CA -0.640 60.188 61.300 -0.786 0.000 1.083 2403 I CB 1.753 39.497 38.000 -0.427 0.000 1.245 2403 I HN 0.771 nan 8.210 nan 0.000 0.434 2404 G N 3.131 111.558 108.800 -0.623 0.000 2.690 2404 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 2404 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 2404 G C -0.997 173.893 174.900 -0.017 0.000 1.403 2404 G CA -0.875 44.061 45.100 -0.273 0.000 0.864 2404 G HN 0.512 nan 8.290 nan 0.000 0.480 2405 K N -1.296 119.128 120.400 0.040 0.000 3.730 2405 K HA -0.179 4.139 4.320 -0.002 0.000 0.276 2405 K C -0.419 176.223 176.600 0.071 0.000 0.904 2405 K CA 0.694 57.023 56.287 0.071 0.000 0.741 2405 K CB -1.789 30.778 32.500 0.111 0.000 1.542 2405 K HN 0.537 nan 8.250 nan 0.000 0.446 2406 C N -0.036 119.287 119.300 0.039 0.000 2.802 2406 C HA 0.724 5.183 4.460 -0.002 0.000 0.307 2406 C C -0.136 174.883 174.990 0.048 0.000 1.222 2406 C CA -0.707 58.346 59.018 0.058 0.000 1.580 2406 C CB 2.479 30.226 27.740 0.012 0.000 2.119 2406 C HN 0.534 nan 8.230 nan 0.000 0.479 2407 S N 1.651 117.390 115.700 0.065 0.000 2.575 2407 S HA 0.485 4.953 4.470 -0.002 0.000 0.278 2407 S C -1.313 173.318 174.600 0.051 0.000 1.139 2407 S CA -0.401 57.830 58.200 0.051 0.000 0.954 2407 S CB 1.554 64.782 63.200 0.047 0.000 1.054 2407 S HN 0.766 nan 8.310 nan 0.000 0.483 2408 Q N 0.581 120.404 119.800 0.039 0.000 2.453 2408 Q HA -0.137 4.201 4.340 -0.002 0.000 0.350 2408 Q C -1.051 174.974 176.000 0.040 0.000 1.447 2408 Q CA 0.494 56.317 55.803 0.034 0.000 0.968 2408 Q CB -1.584 27.173 28.738 0.031 0.000 1.175 2408 Q HN 0.565 nan 8.270 nan 0.000 0.354 2409 V N 0.877 120.808 119.914 0.028 0.000 3.049 2409 V HA 0.658 4.777 4.120 -0.002 0.000 0.309 2409 V C -0.203 175.884 176.094 -0.011 0.000 1.148 2409 V CA -0.931 61.380 62.300 0.020 0.000 0.990 2409 V CB 2.825 34.656 31.823 0.014 0.000 1.039 2409 V HN 0.447 nan 8.190 nan 0.000 0.430 2410 L N 3.553 124.761 121.223 -0.026 0.000 2.442 2410 L HA 0.641 4.980 4.340 -0.002 0.000 0.261 2410 L C -1.060 175.767 176.870 -0.071 0.000 1.000 2410 L CA -0.374 54.441 54.840 -0.042 0.000 0.882 2410 L CB 1.393 43.433 42.059 -0.032 0.000 1.207 2410 L HN 0.528 nan 8.230 nan 0.000 0.443 2411 V N 3.916 123.771 119.914 -0.098 0.000 2.530 2411 V HA 0.255 4.374 4.120 -0.002 0.000 0.282 2411 V C 0.081 176.105 176.094 -0.118 0.000 1.048 2411 V CA -0.238 61.981 62.300 -0.136 0.000 0.997 2411 V CB 1.335 33.056 31.823 -0.169 0.000 0.987 2411 V HN 0.782 nan 8.190 nan 0.000 0.477 2412 Q N 4.563 124.285 119.800 -0.130 0.000 2.381 2412 Q HA 0.493 4.831 4.340 -0.002 0.000 0.263 2412 Q C -1.134 174.778 176.000 -0.146 0.000 1.030 2412 Q CA -0.546 55.187 55.803 -0.117 0.000 0.772 2412 Q CB 1.206 29.886 28.738 -0.096 0.000 1.232 2412 Q HN 0.787 nan 8.270 nan 0.000 0.476 2413 I N 4.498 124.984 120.570 -0.139 0.000 2.308 2413 I HA 0.205 4.374 4.170 -0.002 0.000 0.293 2413 I C -0.060 175.980 176.117 -0.128 0.000 1.078 2413 I CA -0.166 61.042 61.300 -0.152 0.000 1.292 2413 I CB 0.571 38.494 38.000 -0.129 0.000 1.423 2413 I HN 0.328 nan 8.210 nan 0.000 0.493 2414 K N 5.265 125.587 120.400 -0.129 0.000 2.201 2414 K HA 0.665 4.984 4.320 -0.002 0.000 0.278 2414 K C 0.315 176.873 176.600 -0.071 0.000 1.027 2414 K CA -0.353 55.876 56.287 -0.098 0.000 0.909 2414 K CB 1.566 34.015 32.500 -0.084 0.000 1.062 2414 K HN 0.843 nan 8.250 nan 0.000 0.465 2415 G N 1.943 110.710 108.800 -0.054 0.000 2.690 2415 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 2415 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 2415 G C -0.905 173.989 174.900 -0.010 0.000 1.277 2415 G CA -0.849 44.241 45.100 -0.015 0.000 0.799 2415 G HN 0.622 nan 8.290 nan 0.000 0.613 2416 K N -0.519 119.894 120.400 0.022 0.000 2.355 2416 K HA 0.609 4.928 4.320 -0.002 0.000 0.270 2416 K C 0.816 177.434 176.600 0.030 0.000 1.003 2416 K CA -0.012 56.293 56.287 0.030 0.000 0.957 2416 K CB 0.792 33.322 32.500 0.051 0.000 0.939 2416 K HN 1.639 nan 8.250 nan 0.000 0.482 2417 V N 0.042 119.973 119.914 0.028 0.000 3.167 2417 V HA 0.318 4.437 4.120 -0.002 0.000 0.310 2417 V C 0.252 176.366 176.094 0.035 0.000 1.207 2417 V CA -0.923 61.400 62.300 0.038 0.000 1.059 2417 V CB 1.720 33.562 31.823 0.032 0.000 1.079 2417 V HN 0.977 nan 8.190 nan 0.000 0.446 2418 N N 0.419 119.142 118.700 0.038 0.000 2.392 2418 N HA 0.363 5.102 4.740 -0.002 0.000 0.177 2418 N C 0.099 175.622 175.510 0.022 0.000 1.066 2418 N CA 1.065 54.132 53.050 0.029 0.000 0.895 2418 N CB 1.042 39.546 38.487 0.029 0.000 0.988 2418 N HN 1.269 nan 8.380 nan 0.000 0.457 2419 A N 0.046 122.880 122.820 0.022 0.000 2.569 2419 A HA 0.566 4.885 4.320 -0.002 0.000 0.292 2419 A C -1.791 175.798 177.584 0.008 0.000 1.032 2419 A CA -0.617 51.428 52.037 0.014 0.000 0.669 2419 A CB 0.600 19.608 19.000 0.013 0.000 1.290 2419 A HN 0.049 nan 8.150 nan 0.000 0.422 2420 I N 0.794 121.363 120.570 -0.003 0.000 2.607 2420 I HA 0.588 4.756 4.170 -0.002 0.000 0.290 2420 I C -0.337 175.763 176.117 -0.029 0.000 1.129 2420 I CA -0.509 60.777 61.300 -0.024 0.000 1.042 2420 I CB 2.332 40.309 38.000 -0.039 0.000 1.242 2420 I HN 0.597 nan 8.210 nan 0.000 0.421 2421 S N 6.273 121.948 115.700 -0.042 0.000 2.672 2421 S HA 0.624 5.092 4.470 -0.002 0.000 0.291 2421 S C -1.454 173.027 174.600 -0.198 0.000 1.145 2421 S CA -0.458 57.722 58.200 -0.033 0.000 1.013 2421 S CB 1.367 64.659 63.200 0.153 0.000 1.017 2421 S HN 0.468 nan 8.310 nan 0.000 0.487 2422 L N 4.842 125.946 121.223 -0.198 0.000 2.276 2422 L HA 0.729 5.067 4.340 -0.002 0.000 0.286 2422 L C -0.335 176.408 176.870 -0.211 0.000 1.024 2422 L CA 0.333 55.011 54.840 -0.269 0.000 0.826 2422 L CB 1.386 43.300 42.059 -0.242 0.000 1.211 2422 L HN 0.633 nan 8.230 nan 0.000 0.422 2423 S N 3.718 119.270 115.700 -0.246 0.000 2.521 2423 S HA 0.469 4.938 4.470 -0.002 0.000 0.295 2423 S C -0.853 173.731 174.600 -0.026 0.000 1.098 2423 S CA -0.497 57.675 58.200 -0.046 0.000 0.999 2423 S CB 0.784 64.121 63.200 0.228 0.000 1.034 2423 S HN 0.707 nan 8.310 nan 0.000 0.483 2424 E N 1.791 122.000 120.200 0.014 0.000 2.332 2424 E HA -0.174 4.174 4.350 -0.002 0.000 0.162 2424 E C -0.386 176.221 176.600 0.012 0.000 1.637 2424 E CA 0.980 57.398 56.400 0.030 0.000 0.654 2424 E CB -1.649 28.091 29.700 0.067 0.000 1.072 2424 E HN 0.731 nan 8.360 nan 0.000 0.336 2425 T N -1.182 113.373 114.554 0.002 0.000 2.896 2425 T HA 0.594 4.943 4.350 -0.002 0.000 0.297 2425 T C -0.609 174.116 174.700 0.041 0.000 1.108 2425 T CA -1.153 60.952 62.100 0.009 0.000 1.004 2425 T CB 2.710 71.564 68.868 -0.022 0.000 1.159 2425 T HN 0.081 nan 8.240 nan 0.000 0.499 2426 E N 0.824 121.051 120.200 0.046 0.000 2.241 2426 E HA 0.432 4.781 4.350 -0.002 0.000 0.263 2426 E C -0.668 175.964 176.600 0.052 0.000 0.882 2426 E CA -0.822 55.612 56.400 0.055 0.000 0.769 2426 E CB 1.818 31.545 29.700 0.045 0.000 1.185 2426 E HN 0.884 nan 8.360 nan 0.000 0.415 2427 S N 0.456 116.192 115.700 0.061 0.000 3.608 2427 S HA -0.166 4.303 4.470 -0.002 0.000 0.382 2427 S C -0.074 174.552 174.600 0.044 0.000 0.945 2427 S CA 0.487 58.715 58.200 0.046 0.000 1.256 2427 S CB -1.562 61.656 63.200 0.030 0.000 0.913 2427 S HN 0.558 nan 8.310 nan 0.000 0.518 2428 C N 1.556 120.893 119.300 0.062 0.000 2.614 2428 C HA 0.847 5.306 4.460 -0.002 0.000 0.320 2428 C C 0.686 175.711 174.990 0.059 0.000 1.200 2428 C CA -0.524 58.518 59.018 0.040 0.000 1.700 2428 C CB 2.126 29.876 27.740 0.016 0.000 2.275 2428 C HN 0.654 nan 8.230 nan 0.000 0.492 2429 S N 0.722 116.437 115.700 0.025 0.000 2.571 2429 S HA 0.634 5.103 4.470 -0.002 0.000 0.284 2429 S C -1.030 173.570 174.600 -0.001 0.000 1.128 2429 S CA -0.480 57.740 58.200 0.032 0.000 0.970 2429 S CB 1.632 64.840 63.200 0.012 0.000 1.039 2429 S HN 0.501 nan 8.310 nan 0.000 0.485 2430 V N 3.218 123.140 119.914 0.013 0.000 2.384 2430 V HA 0.485 4.604 4.120 -0.002 0.000 0.287 2430 V C -0.536 175.547 176.094 -0.019 0.000 1.020 2430 V CA -0.620 61.666 62.300 -0.024 0.000 0.850 2430 V CB 1.638 33.441 31.823 -0.033 0.000 0.987 2430 V HN 0.693 nan 8.190 nan 0.000 0.436 2431 V N 7.062 126.949 119.914 -0.045 0.000 2.334 2431 V HA 0.542 4.661 4.120 -0.002 0.000 0.281 2431 V C -0.278 175.777 176.094 -0.066 0.000 1.016 2431 V CA -0.388 61.884 62.300 -0.047 0.000 0.832 2431 V CB 1.195 32.985 31.823 -0.055 0.000 0.999 2431 V HN 0.778 nan 8.190 nan 0.000 0.439 2432 L N 1.380 122.568 121.223 -0.059 0.000 2.333 2432 L HA 0.836 5.175 4.340 -0.002 0.000 0.263 2432 L C 0.217 177.018 176.870 -0.114 0.000 1.014 2432 L CA -0.399 54.392 54.840 -0.080 0.000 0.820 2432 L CB 1.746 43.771 42.059 -0.057 0.000 1.352 2432 L HN 0.217 nan 8.230 nan 0.000 0.421 2433 D N 0.471 120.771 120.400 -0.167 0.000 2.232 2433 D HA 0.134 4.772 4.640 -0.002 0.000 0.220 2433 D C 0.284 176.483 176.300 -0.169 0.000 0.982 2433 D CA 1.625 55.425 54.000 -0.333 0.000 0.892 2433 D CB 0.168 40.724 40.800 -0.406 0.000 1.040 2433 D HN 0.778 nan 8.370 nan 0.000 0.463 2434 S N -1.705 113.959 115.700 -0.060 0.000 2.596 2434 S HA 0.614 5.083 4.470 -0.002 0.000 0.270 2434 S C -0.979 173.632 174.600 0.019 0.000 1.155 2434 S CA -0.906 57.309 58.200 0.026 0.000 0.827 2434 S CB 2.364 65.626 63.200 0.102 0.000 1.130 2434 S HN 0.032 nan 8.310 nan 0.000 0.467 2435 S N 0.508 116.225 115.700 0.029 0.000 2.668 2435 S HA 0.477 4.945 4.470 -0.002 0.000 0.277 2435 S C 0.655 175.273 174.600 0.029 0.000 1.170 2435 S CA -0.939 57.275 58.200 0.024 0.000 0.994 2435 S CB 0.399 63.608 63.200 0.015 0.000 1.051 2435 S HN 0.722 nan 8.310 nan 0.000 0.484 2436 I N 3.625 124.213 120.570 0.029 0.000 2.118 2436 I HA -0.179 3.990 4.170 -0.002 0.000 0.241 2436 I C 2.368 178.499 176.117 0.023 0.000 1.070 2436 I CA 2.010 63.327 61.300 0.027 0.000 1.327 2436 I CB -0.318 37.697 38.000 0.025 0.000 1.034 2436 I HN 0.826 nan 8.210 nan 0.000 0.405 2437 S N -0.532 115.179 115.700 0.019 0.000 2.540 2437 S HA 0.461 4.929 4.470 -0.002 0.000 0.218 2437 S C 0.794 175.404 174.600 0.015 0.000 0.977 2437 S CA 0.140 58.349 58.200 0.014 0.000 0.918 2437 S CB 0.404 63.608 63.200 0.008 0.000 0.806 2437 S HN 0.714 nan 8.310 nan 0.000 0.496 2438 G N 0.995 109.807 108.800 0.020 0.000 2.451 2438 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.208 2438 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.208 2438 G C -0.806 174.101 174.900 0.012 0.000 1.248 2438 G CA -0.269 44.844 45.100 0.023 0.000 0.989 2438 G HN 0.856 nan 8.290 nan 0.000 0.559 2439 M N -0.134 119.473 119.600 0.010 0.000 2.520 2439 M HA 0.628 5.107 4.480 -0.002 0.000 0.283 2439 M C -2.099 174.189 176.300 -0.020 0.000 1.237 2439 M CA -0.824 54.471 55.300 -0.009 0.000 0.885 2439 M CB 2.276 34.867 32.600 -0.014 0.000 1.727 2439 M HN 0.619 nan 8.290 nan 0.000 0.468 2440 D N 2.109 122.484 120.400 -0.042 0.000 2.619 2440 D HA 0.635 5.274 4.640 -0.002 0.000 0.241 2440 D C -1.450 174.778 176.300 -0.119 0.000 1.087 2440 D CA -0.170 53.797 54.000 -0.054 0.000 0.851 2440 D CB 2.848 43.635 40.800 -0.021 0.000 1.474 2440 D HN 0.403 nan 8.370 nan 0.000 0.478 2441 V N 2.896 122.709 119.914 -0.169 0.000 2.525 2441 V HA 0.501 4.619 4.120 -0.002 0.000 0.299 2441 V C -0.301 175.673 176.094 -0.200 0.000 1.034 2441 V CA -0.744 61.374 62.300 -0.304 0.000 0.863 2441 V CB 2.207 33.622 31.823 -0.679 0.000 0.999 2441 V HN 0.474 nan 8.190 nan 0.000 0.423 2442 I N 3.974 124.460 120.570 -0.140 0.000 2.619 2442 I HA 0.496 4.665 4.170 -0.002 0.000 0.292 2442 I C -0.118 175.976 176.117 -0.038 0.000 1.100 2442 I CA -0.664 60.599 61.300 -0.061 0.000 1.043 2442 I CB 1.717 39.712 38.000 -0.009 0.000 1.239 2442 I HN 0.749 nan 8.210 nan 0.000 0.420 2443 K N 3.876 124.270 120.400 -0.010 0.000 3.451 2443 K HA -0.129 4.190 4.320 -0.002 0.000 0.273 2443 K C -0.900 175.707 176.600 0.012 0.000 0.944 2443 K CA 0.551 56.847 56.287 0.016 0.000 0.734 2443 K CB -1.381 31.136 32.500 0.028 0.000 1.437 2443 K HN 0.561 nan 8.250 nan 0.000 0.454 2444 S N 1.079 116.786 115.700 0.012 0.000 2.672 2444 S HA 0.390 4.859 4.470 -0.002 0.000 0.291 2444 S C -0.573 174.145 174.600 0.197 0.000 1.145 2444 S CA -1.122 57.107 58.200 0.048 0.000 1.013 2444 S CB 1.251 64.406 63.200 -0.076 0.000 1.017 2444 S HN 0.250 nan 8.310 nan 0.000 0.487 2445 N N 2.407 121.212 118.700 0.175 0.000 2.370 2445 N HA 0.404 5.143 4.740 -0.002 0.000 0.303 2445 N C -0.694 174.906 175.510 0.150 0.000 1.103 2445 N CA -0.680 52.472 53.050 0.170 0.000 0.848 2445 N CB 0.894 39.437 38.487 0.093 0.000 1.235 2445 N HN 0.435 nan 8.380 nan 0.000 0.496 2446 K N 0.091 120.535 120.400 0.074 0.000 3.096 2446 K HA -0.179 4.139 4.320 -0.002 0.000 0.266 2446 K C -0.497 176.123 176.600 0.034 0.000 1.043 2446 K CA 0.581 56.871 56.287 0.005 0.000 0.758 2446 K CB -2.184 30.330 32.500 0.024 0.000 1.260 2446 K HN 0.634 nan 8.250 nan 0.000 0.481 2447 F N -1.081 118.871 119.950 0.003 0.000 2.440 2447 F HA 0.758 5.284 4.527 -0.002 0.000 0.328 2447 F C 0.654 176.460 175.800 0.010 0.000 1.070 2447 F CA -0.750 57.250 58.000 -0.001 0.000 1.011 2447 F CB 1.702 40.697 39.000 -0.009 0.000 1.226 2447 F HN -0.009 nan 8.300 nan 0.000 0.491 2448 G N 3.038 111.924 108.800 0.143 0.000 2.732 2448 G HA2 0.632 4.591 3.960 -0.002 0.000 0.295 2448 G HA3 0.632 4.591 3.960 -0.002 0.000 0.295 2448 G C -1.789 173.221 174.900 0.184 0.000 1.456 2448 G CA -0.830 44.316 45.100 0.076 0.000 1.050 2448 G HN 0.795 nan 8.290 nan 0.000 0.525 2449 I N 1.169 121.861 120.570 0.203 0.000 2.433 2449 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 2449 I C -0.295 175.908 176.117 0.144 0.000 1.001 2449 I CA -0.711 60.688 61.300 0.164 0.000 1.119 2449 I CB 2.467 40.578 38.000 0.185 0.000 1.289 2449 I HN 0.340 nan 8.210 nan 0.000 0.438 2450 Q N 5.927 125.780 119.800 0.088 0.000 2.309 2450 Q HA 0.468 4.807 4.340 -0.002 0.000 0.270 2450 Q C -1.863 174.171 176.000 0.057 0.000 1.023 2450 Q CA -0.600 55.254 55.803 0.085 0.000 0.758 2450 Q CB 2.454 31.200 28.738 0.013 0.000 1.247 2450 Q HN 0.516 nan 8.270 nan 0.000 0.455 2451 V N 5.183 125.145 119.914 0.080 0.000 2.333 2451 V HA 0.150 4.269 4.120 -0.002 0.000 0.274 2451 V C 0.741 176.878 176.094 0.073 0.000 1.028 2451 V CA -0.530 61.804 62.300 0.058 0.000 0.851 2451 V CB 1.097 32.960 31.823 0.067 0.000 1.000 2451 V HN 0.773 nan 8.190 nan 0.000 0.456 2452 N N 2.524 121.228 118.700 0.007 0.000 2.216 2452 N HA -0.054 4.685 4.740 -0.002 0.000 0.183 2452 N C 1.076 176.707 175.510 0.201 0.000 1.017 2452 N CA 1.474 54.534 53.050 0.016 0.000 0.861 2452 N CB 0.198 38.573 38.487 -0.187 0.000 0.986 2452 N HN 0.816 nan 8.380 nan 0.000 0.428 2453 H N -1.205 117.887 119.070 0.036 0.000 4.375 2453 H HA 0.312 4.867 4.556 -0.002 0.000 0.127 2453 H C 0.208 175.555 175.328 0.032 0.000 1.246 2453 H CA -0.186 55.880 56.048 0.031 0.000 1.022 2453 H CB 0.720 30.495 29.762 0.022 0.000 1.472 2453 H HN 0.080 nan 8.280 nan 0.000 0.308 2454 S N 0.535 116.344 115.700 0.182 0.000 2.656 2454 S HA 0.603 5.072 4.470 -0.002 0.000 0.273 2454 S C -2.119 172.523 174.600 0.071 0.000 1.168 2454 S CA -0.939 57.321 58.200 0.100 0.000 0.817 2454 S CB 2.518 65.764 63.200 0.077 0.000 1.146 2454 S HN 0.372 nan 8.310 nan 0.000 0.475 2455 L N -2.704 118.552 121.223 0.054 0.000 2.735 2455 L HA 0.576 4.915 4.340 -0.002 0.000 0.258 2455 L C -2.440 174.456 176.870 0.044 0.000 0.920 2455 L CA -1.422 53.444 54.840 0.045 0.000 0.958 2455 L CB -0.316 41.767 42.059 0.039 0.000 1.499 2455 L HN 0.460 nan 8.230 nan 0.000 0.441 2456 P HA -0.174 nan 4.420 nan 0.000 0.214 2456 P C -0.340 177.002 177.300 0.069 0.000 1.163 2456 P CA 1.720 64.850 63.100 0.050 0.000 0.889 2456 P CB 0.425 32.152 31.700 0.046 0.000 0.790 2457 Q N -1.491 118.356 119.800 0.079 0.000 2.565 2457 Q HA 0.692 5.031 4.340 -0.002 0.000 0.294 2457 Q C -1.359 174.698 176.000 0.095 0.000 1.005 2457 Q CA -1.044 54.830 55.803 0.118 0.000 0.771 2457 Q CB 1.875 30.745 28.738 0.219 0.000 1.486 2457 Q HN -0.023 nan 8.270 nan 0.000 0.422 2458 I N 1.500 122.139 120.570 0.116 0.000 2.499 2458 I HA 0.356 4.525 4.170 -0.002 0.000 0.288 2458 I C -1.005 175.185 176.117 0.122 0.000 1.048 2458 I CA -0.778 60.572 61.300 0.082 0.000 1.062 2458 I CB 2.302 40.343 38.000 0.068 0.000 1.238 2458 I HN 0.703 nan 8.210 nan 0.000 0.426 2459 S N 7.420 123.167 115.700 0.078 0.000 2.449 2459 S HA 0.738 5.207 4.470 -0.002 0.000 0.310 2459 S C -0.849 173.762 174.600 0.019 0.000 1.096 2459 S CA -0.426 57.829 58.200 0.093 0.000 1.095 2459 S CB 0.688 63.917 63.200 0.048 0.000 1.007 2459 S HN 0.442 nan 8.310 nan 0.000 0.474 2460 I N 3.883 124.483 120.570 0.049 0.000 2.433 2460 I HA 0.513 4.682 4.170 -0.002 0.000 0.292 2460 I C -0.710 175.427 176.117 0.032 0.000 1.001 2460 I CA -0.533 60.768 61.300 0.002 0.000 1.119 2460 I CB 2.017 40.075 38.000 0.096 0.000 1.289 2460 I HN 0.570 nan 8.210 nan 0.000 0.438 2461 D N 5.001 125.401 120.400 -0.000 0.000 2.732 2461 D HA 0.312 4.951 4.640 -0.002 0.000 0.229 2461 D C -0.560 175.753 176.300 0.022 0.000 1.152 2461 D CA -0.665 53.349 54.000 0.023 0.000 0.854 2461 D CB 1.510 42.319 40.800 0.014 0.000 1.590 2461 D HN 0.400 nan 8.370 nan 0.000 0.468 2462 K N 0.752 121.175 120.400 0.039 0.000 3.139 2462 K HA -0.142 4.177 4.320 -0.002 0.000 0.261 2462 K C -0.655 175.976 176.600 0.052 0.000 0.895 2462 K CA 0.684 56.996 56.287 0.042 0.000 0.664 2462 K CB -1.383 31.137 32.500 0.033 0.000 1.388 2462 K HN 0.263 nan 8.250 nan 0.000 0.472 2463 S N 0.490 116.238 115.700 0.079 0.000 2.532 2463 S HA 0.350 4.819 4.470 -0.002 0.000 0.301 2463 S C -0.597 174.102 174.600 0.166 0.000 1.083 2463 S CA -0.977 57.303 58.200 0.132 0.000 1.025 2463 S CB 1.747 65.042 63.200 0.158 0.000 1.056 2463 S HN 0.108 nan 8.310 nan 0.000 0.494 2464 D N 1.498 121.997 120.400 0.165 0.000 2.471 2464 D HA 0.528 5.166 4.640 -0.002 0.000 0.245 2464 D C 0.130 176.477 176.300 0.078 0.000 1.116 2464 D CA 0.314 54.378 54.000 0.107 0.000 0.853 2464 D CB 1.235 42.077 40.800 0.069 0.000 1.123 2464 D HN 0.889 nan 8.370 nan 0.000 0.540 2465 G N 1.710 110.521 108.800 0.018 0.000 3.316 2465 G HA2 0.294 4.253 3.960 -0.002 0.000 0.445 2465 G HA3 0.294 4.253 3.960 -0.002 0.000 0.445 2465 G C 0.066 174.773 174.900 -0.320 0.000 1.002 2465 G CA -0.451 44.592 45.100 -0.095 0.000 0.818 2465 G HN 0.720 nan 8.290 nan 0.000 0.404 2466 G N 1.166 109.626 108.800 -0.566 0.000 2.696 2466 G HA2 0.716 4.675 3.960 -0.002 0.000 0.295 2466 G HA3 0.716 4.675 3.960 -0.002 0.000 0.295 2466 G C -0.905 173.553 174.900 -0.735 0.000 1.398 2466 G CA -0.822 43.434 45.100 -1.406 0.000 0.920 2466 G HN 0.658 nan 8.290 nan 0.000 0.492 2467 N N 0.879 119.212 118.700 -0.612 0.000 2.549 2467 N HA 0.332 5.070 4.740 -0.002 0.000 0.281 2467 N C -1.119 174.280 175.510 -0.185 0.000 1.084 2467 N CA -0.339 52.529 53.050 -0.304 0.000 0.862 2467 N CB 2.340 40.739 38.487 -0.147 0.000 1.333 2467 N HN 0.256 nan 8.380 nan 0.000 0.523 2468 I N 1.868 122.302 120.570 -0.226 0.000 2.499 2468 I HA 0.284 4.453 4.170 -0.002 0.000 0.296 2468 I C -0.557 175.327 176.117 -0.388 0.000 0.992 2468 I CA -0.270 60.957 61.300 -0.121 0.000 1.297 2468 I CB 0.462 38.438 38.000 -0.039 0.000 1.410 2468 I HN 0.333 nan 8.210 nan 0.000 0.507 2469 Y N 5.603 125.816 120.300 -0.146 0.000 2.488 2469 Y HA 0.464 5.013 4.550 -0.002 0.000 0.330 2469 Y C -0.105 175.744 175.900 -0.084 0.000 1.013 2469 Y CA -0.506 57.430 58.100 -0.274 0.000 1.304 2469 Y CB 0.757 38.941 38.460 -0.461 0.000 1.098 2469 Y HN 0.342 nan 8.280 nan 0.000 0.498 2470 L N 1.630 122.889 121.223 0.061 0.000 2.540 2470 L HA 0.538 4.876 4.340 -0.002 0.000 0.215 2470 L C 0.585 177.579 176.870 0.208 0.000 1.204 2470 L CA -0.547 54.359 54.840 0.111 0.000 0.841 2470 L CB 0.710 42.802 42.059 0.054 0.000 1.420 2470 L HN 0.579 nan 8.230 nan 0.000 0.519 2471 S N -1.646 114.149 115.700 0.159 0.000 2.595 2471 S HA 0.294 4.762 4.470 -0.002 0.000 0.281 2471 S C 0.161 174.826 174.600 0.108 0.000 1.117 2471 S CA -0.843 57.456 58.200 0.165 0.000 0.873 2471 S CB 1.950 65.245 63.200 0.158 0.000 1.108 2471 S HN 0.469 nan 8.310 nan 0.000 0.477 2472 K N 0.980 121.433 120.400 0.088 0.000 2.228 2472 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 2472 K C 1.739 178.363 176.600 0.040 0.000 1.045 2472 K CA 2.125 58.443 56.287 0.052 0.000 0.931 2472 K CB -0.299 32.221 32.500 0.033 0.000 0.727 2472 K HN 0.780 nan 8.250 nan 0.000 0.458 2473 E N -0.815 119.414 120.200 0.050 0.000 2.122 2473 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 2473 E C 0.286 176.912 176.600 0.043 0.000 0.977 2473 E CA 1.021 57.443 56.400 0.036 0.000 0.820 2473 E CB 0.138 29.858 29.700 0.034 0.000 0.770 2473 E HN 0.336 nan 8.360 nan 0.000 0.462 2474 S N 0.151 115.887 115.700 0.060 0.000 2.537 2474 S HA 0.103 4.572 4.470 -0.002 0.000 0.246 2474 S C 1.211 175.830 174.600 0.031 0.000 1.036 2474 S CA -0.397 57.833 58.200 0.050 0.000 1.041 2474 S CB 0.430 63.669 63.200 0.065 0.000 0.799 2474 S HN 0.152 nan 8.310 nan 0.000 0.456 2475 L N 2.279 123.516 121.223 0.023 0.000 2.127 2475 L HA 0.035 4.374 4.340 -0.002 0.000 0.211 2475 L C 1.440 178.293 176.870 -0.030 0.000 1.089 2475 L CA 1.778 56.618 54.840 0.001 0.000 0.757 2475 L CB -0.698 41.362 42.059 0.002 0.000 0.899 2475 L HN 0.490 nan 8.230 nan 0.000 0.434 2476 N N -2.371 116.317 118.700 -0.020 0.000 2.336 2476 N HA 0.010 4.748 4.740 -0.002 0.000 0.189 2476 N C 0.009 175.501 175.510 -0.029 0.000 1.113 2476 N CA 0.056 53.086 53.050 -0.033 0.000 0.858 2476 N CB 0.061 38.536 38.487 -0.020 0.000 0.970 2476 N HN 0.139 nan 8.380 nan 0.000 0.471 2477 T N 2.350 116.896 114.554 -0.013 0.000 2.596 2477 T HA -0.113 4.236 4.350 -0.002 0.000 0.252 2477 T C 0.271 174.957 174.700 -0.022 0.000 1.033 2477 T CA 0.804 62.904 62.100 0.000 0.000 1.215 2477 T CB -0.075 68.799 68.868 0.010 0.000 1.011 2477 T HN 0.194 nan 8.240 nan 0.000 0.498 2478 E N 2.568 122.767 120.200 -0.001 0.000 2.398 2478 E HA 0.311 4.659 4.350 -0.002 0.000 0.263 2478 E C 0.057 176.612 176.600 -0.075 0.000 1.046 2478 E CA -0.020 56.342 56.400 -0.063 0.000 0.908 2478 E CB 0.666 30.383 29.700 0.029 0.000 0.963 2478 E HN 0.530 nan 8.360 nan 0.000 0.431 2479 I N 2.854 123.263 120.570 -0.268 0.000 2.499 2479 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 2479 I C -1.215 174.685 176.117 -0.361 0.000 1.048 2479 I CA -0.762 60.439 61.300 -0.164 0.000 1.062 2479 I CB 1.065 39.012 38.000 -0.088 0.000 1.238 2479 I HN 0.449 nan 8.210 nan 0.000 0.426 2480 Y N 3.371 123.679 120.300 0.013 0.000 2.364 2480 Y HA 0.572 5.121 4.550 -0.002 0.000 0.340 2480 Y C 0.401 176.317 175.900 0.025 0.000 0.975 2480 Y CA -0.723 57.387 58.100 0.017 0.000 1.089 2480 Y CB 2.331 40.798 38.460 0.012 0.000 1.192 2480 Y HN 0.479 nan 8.280 nan 0.000 0.454 2481 T N -0.978 113.663 114.554 0.144 0.000 2.900 2481 T HA 0.727 5.075 4.350 -0.002 0.000 0.295 2481 T C -0.747 174.017 174.700 0.107 0.000 1.044 2481 T CA -1.013 61.154 62.100 0.112 0.000 0.995 2481 T CB 1.846 70.765 68.868 0.084 0.000 1.072 2481 T HN 0.507 nan 8.240 nan 0.000 0.473 2482 S N 0.832 116.586 115.700 0.090 0.000 2.649 2482 S HA 0.446 4.915 4.470 -0.002 0.000 0.274 2482 S C 0.256 174.895 174.600 0.066 0.000 1.176 2482 S CA -0.139 58.108 58.200 0.078 0.000 0.988 2482 S CB 0.664 63.907 63.200 0.072 0.000 1.071 2482 S HN 1.737 nan 8.310 nan 0.000 0.478 2483 C N 3.860 123.198 119.300 0.064 0.000 4.356 2483 C HA -0.114 4.344 4.460 -0.002 0.000 0.296 2483 C C 0.427 175.453 174.990 0.060 0.000 1.424 2483 C CA 1.309 60.361 59.018 0.056 0.000 2.000 2483 C CB -2.845 24.924 27.740 0.048 0.000 1.262 2483 C HN 0.817 nan 8.230 nan 0.000 0.789 2484 S N -0.132 115.610 115.700 0.070 0.000 2.648 2484 S HA 0.909 5.378 4.470 -0.002 0.000 0.305 2484 S C -0.047 174.597 174.600 0.073 0.000 1.094 2484 S CA 0.271 58.522 58.200 0.084 0.000 0.983 2484 S CB 2.233 65.500 63.200 0.112 0.000 1.101 2484 S HN 0.877 nan 8.310 nan 0.000 0.514 2485 T N -2.257 112.341 114.554 0.073 0.000 2.868 2485 T HA 0.700 5.049 4.350 -0.002 0.000 0.306 2485 T C -0.195 174.524 174.700 0.031 0.000 1.224 2485 T CA -0.218 61.910 62.100 0.047 0.000 1.012 2485 T CB 1.210 70.099 68.868 0.035 0.000 1.221 2485 T HN 1.817 nan 8.240 nan 0.000 0.499 2486 A N 1.521 124.348 122.820 0.010 0.000 2.739 2486 A HA -0.028 4.291 4.320 -0.002 0.000 0.296 2486 A C 0.099 177.651 177.584 -0.054 0.000 1.488 2486 A CA 0.195 52.220 52.037 -0.020 0.000 0.746 2486 A CB -2.389 16.595 19.000 -0.027 0.000 1.047 2486 A HN 0.853 nan 8.150 nan 0.000 0.477 2487 I N 0.258 120.810 120.570 -0.030 0.000 2.359 2487 I HA 0.372 4.541 4.170 -0.002 0.000 0.294 2487 I C 0.249 176.328 176.117 -0.065 0.000 0.987 2487 I CA -0.490 60.777 61.300 -0.056 0.000 1.225 2487 I CB 1.329 39.351 38.000 0.037 0.000 1.366 2487 I HN 0.455 nan 8.210 nan 0.000 0.466 2488 N N 4.592 123.217 118.700 -0.125 0.000 2.296 2488 N HA 0.545 5.284 4.740 -0.002 0.000 0.294 2488 N C -1.048 174.364 175.510 -0.163 0.000 1.033 2488 N CA -0.478 52.501 53.050 -0.118 0.000 0.839 2488 N CB 2.702 41.103 38.487 -0.143 0.000 1.395 2488 N HN 0.218 nan 8.380 nan 0.000 0.479 2489 V N 2.180 122.039 119.914 -0.092 0.000 2.384 2489 V HA 0.440 4.559 4.120 -0.002 0.000 0.287 2489 V C -0.690 175.356 176.094 -0.080 0.000 1.020 2489 V CA -0.895 61.335 62.300 -0.117 0.000 0.850 2489 V CB 1.111 32.895 31.823 -0.065 0.000 0.987 2489 V HN 0.650 nan 8.190 nan 0.000 0.436 2490 N N 5.920 124.450 118.700 -0.284 0.000 2.511 2490 N HA 0.497 5.236 4.740 -0.002 0.000 0.249 2490 N C -0.839 174.687 175.510 0.027 0.000 0.971 2490 N CA -0.335 52.605 53.050 -0.183 0.000 0.938 2490 N CB 2.168 40.277 38.487 -0.629 0.000 1.131 2490 N HN 0.531 nan 8.380 nan 0.000 0.505 2491 L N 2.617 123.970 121.223 0.216 0.000 2.312 2491 L HA 0.415 4.754 4.340 -0.002 0.000 0.281 2491 L C -1.678 175.387 176.870 0.324 0.000 1.070 2491 L CA -1.787 53.183 54.840 0.217 0.000 0.805 2491 L CB 1.204 43.316 42.059 0.088 0.000 1.174 2491 L HN 0.192 nan 8.230 nan 0.000 0.434 2492 P HA 0.075 nan 4.420 nan 0.000 0.230 2492 P C 0.418 177.769 177.300 0.084 0.000 1.791 2492 P CA 0.242 63.433 63.100 0.151 0.000 1.020 2492 P CB -0.331 31.414 31.700 0.076 0.000 1.977 2493 I N -2.409 118.229 120.570 0.114 0.000 4.081 2493 I HA 0.406 4.575 4.170 -0.002 0.000 0.333 2493 I C 0.605 176.759 176.117 0.061 0.000 1.413 2493 I CA -0.542 60.810 61.300 0.085 0.000 1.110 2493 I CB 0.615 38.687 38.000 0.120 0.000 1.082 2493 I HN -0.089 nan 8.210 nan 0.000 0.402 2494 G N 1.257 110.085 108.800 0.046 0.000 2.630 2494 G HA2 0.242 4.201 3.960 -0.002 0.000 0.223 2494 G HA3 0.242 4.201 3.960 -0.002 0.000 0.223 2494 G C -0.667 174.234 174.900 0.002 0.000 1.434 2494 G CA -0.362 44.753 45.100 0.024 0.000 1.057 2494 G HN 0.320 nan 8.290 nan 0.000 0.570 2495 E N 0.560 120.757 120.200 -0.005 0.000 2.465 2495 E HA 0.067 4.416 4.350 -0.002 0.000 0.260 2495 E C 0.023 176.608 176.600 -0.025 0.000 0.980 2495 E CA 0.370 56.763 56.400 -0.012 0.000 0.927 2495 E CB -0.110 29.583 29.700 -0.011 0.000 0.934 2495 E HN 0.438 nan 8.360 nan 0.000 0.459 2496 D N 4.352 124.737 120.400 -0.025 0.000 2.811 2496 D HA -0.238 4.401 4.640 -0.002 0.000 0.231 2496 D C -0.724 175.543 176.300 -0.054 0.000 1.157 2496 D CA 1.241 55.220 54.000 -0.035 0.000 0.716 2496 D CB -0.836 39.941 40.800 -0.038 0.000 1.077 2496 D HN 0.775 nan 8.370 nan 0.000 0.428 2497 D N -0.357 120.016 120.400 -0.045 0.000 2.772 2497 D HA -0.151 4.488 4.640 -0.002 0.000 0.233 2497 D C -0.187 176.034 176.300 -0.132 0.000 1.143 2497 D CA 1.102 55.066 54.000 -0.060 0.000 0.700 2497 D CB -0.602 40.164 40.800 -0.056 0.000 1.076 2497 D HN 0.447 nan 8.370 nan 0.000 0.430 2498 D N -0.275 120.059 120.400 -0.110 0.000 2.313 2498 D HA 0.134 4.773 4.640 -0.002 0.000 0.247 2498 D C 0.795 177.054 176.300 -0.068 0.000 1.094 2498 D CA -0.135 53.767 54.000 -0.163 0.000 0.925 2498 D CB 0.335 41.097 40.800 -0.064 0.000 1.188 2498 D HN 0.027 nan 8.370 nan 0.000 0.430 2499 Y N -0.094 120.265 120.300 0.097 0.000 2.610 2499 Y HA 0.168 4.716 4.550 -0.002 0.000 0.332 2499 Y C 0.721 176.663 175.900 0.071 0.000 1.201 2499 Y CA -0.226 57.944 58.100 0.116 0.000 1.465 2499 Y CB 0.302 38.882 38.460 0.200 0.000 1.283 2499 Y HN -0.077 nan 8.280 nan 0.000 0.563 2500 V N 4.087 124.152 119.914 0.252 0.000 2.325 2500 V HA 0.143 4.262 4.120 -0.002 0.000 0.280 2500 V C 0.089 176.198 176.094 0.024 0.000 1.016 2500 V CA -1.249 61.105 62.300 0.091 0.000 0.818 2500 V CB 0.938 32.820 31.823 0.098 0.000 1.019 2500 V HN 0.762 nan 8.190 nan 0.000 0.434 2501 E N 3.327 123.477 120.200 -0.084 0.000 2.436 2501 E HA 0.147 4.496 4.350 -0.002 0.000 0.262 2501 E C -1.323 175.076 176.600 -0.335 0.000 1.063 2501 E CA 0.306 56.636 56.400 -0.116 0.000 0.944 2501 E CB 0.508 30.138 29.700 -0.116 0.000 0.950 2501 E HN 0.524 nan 8.360 nan 0.000 0.444 2502 F N 3.923 123.825 119.950 -0.081 0.000 2.959 2502 F HA 0.267 4.793 4.527 -0.002 0.000 0.379 2502 F C -2.222 173.537 175.800 -0.067 0.000 1.215 2502 F CA -1.795 56.167 58.000 -0.063 0.000 1.190 2502 F CB 1.635 40.598 39.000 -0.061 0.000 1.574 2502 F HN 0.265 nan 8.300 nan 0.000 0.575 2503 P HA 0.015 nan 4.420 nan 0.000 0.262 2503 P C -0.150 177.180 177.300 0.049 0.000 1.199 2503 P CA 0.217 63.329 63.100 0.019 0.000 0.763 2503 P CB 0.391 32.087 31.700 -0.007 0.000 0.790 2504 I N 3.014 123.606 120.570 0.037 0.000 2.452 2504 I HA 0.013 4.181 4.170 -0.002 0.000 0.287 2504 I C 0.819 176.961 176.117 0.041 0.000 1.079 2504 I CA 0.102 61.425 61.300 0.038 0.000 1.387 2504 I CB 0.233 38.249 38.000 0.027 0.000 1.404 2504 I HN 0.357 nan 8.210 nan 0.000 0.522 2505 S N 6.113 121.843 115.700 0.049 0.000 2.549 2505 S HA 0.109 4.578 4.470 -0.002 0.000 0.286 2505 S C 0.572 175.210 174.600 0.063 0.000 1.314 2505 S CA -0.554 57.686 58.200 0.067 0.000 1.062 2505 S CB 0.649 63.895 63.200 0.076 0.000 0.865 2505 S HN 0.656 nan 8.310 nan 0.000 0.498 2506 E N 0.340 120.580 120.200 0.067 0.000 2.660 2506 E HA 0.155 4.504 4.350 -0.002 0.000 0.216 2506 E C -0.235 176.397 176.600 0.052 0.000 0.986 2506 E CA -0.392 56.042 56.400 0.055 0.000 1.037 2506 E CB 0.331 30.057 29.700 0.042 0.000 1.041 2506 E HN 0.497 nan 8.360 nan 0.000 0.480 2507 Q N 0.879 120.722 119.800 0.070 0.000 2.345 2507 Q HA 0.537 4.876 4.340 -0.002 0.000 0.268 2507 Q C -0.813 175.233 176.000 0.078 0.000 1.054 2507 Q CA -0.295 55.535 55.803 0.046 0.000 0.835 2507 Q CB 2.627 31.348 28.738 -0.028 0.000 1.339 2507 Q HN 0.148 nan 8.270 nan 0.000 0.447 2508 M N 1.315 120.927 119.600 0.020 0.000 2.530 2508 M HA 0.426 4.905 4.480 -0.002 0.000 0.307 2508 M C -0.783 175.365 176.300 -0.253 0.000 1.161 2508 M CA -0.545 54.701 55.300 -0.090 0.000 0.903 2508 M CB 2.822 35.397 32.600 -0.041 0.000 1.711 2508 M HN 0.252 nan 8.290 nan 0.000 0.451 2509 K N 2.221 122.390 120.400 -0.386 0.000 2.270 2509 K HA 0.491 4.810 4.320 -0.002 0.000 0.255 2509 K C -1.725 174.486 176.600 -0.649 0.000 0.936 2509 K CA -0.564 55.524 56.287 -0.332 0.000 0.809 2509 K CB 1.158 33.620 32.500 -0.064 0.000 1.131 2509 K HN 0.743 nan 8.250 nan 0.000 0.427 2510 H N 0.974 120.001 119.070 -0.072 0.000 2.759 2510 H HA 0.364 4.919 4.556 -0.002 0.000 0.354 2510 H C -1.082 174.052 175.328 -0.323 0.000 1.074 2510 H CA -0.761 55.133 56.048 -0.257 0.000 1.226 2510 H CB 2.051 31.720 29.762 -0.155 0.000 1.648 2510 H HN 0.765 nan 8.280 nan 0.000 0.529 2511 S N 1.556 116.993 115.700 -0.438 0.000 2.543 2511 S HA 0.320 4.788 4.470 -0.002 0.000 0.274 2511 S C -1.248 173.232 174.600 -0.199 0.000 1.149 2511 S CA -0.987 57.084 58.200 -0.215 0.000 0.866 2511 S CB 1.709 64.874 63.200 -0.059 0.000 1.111 2511 S HN 0.399 nan 8.310 nan 0.000 0.457 2512 F N 2.637 122.585 119.950 -0.004 0.000 2.377 2512 F HA 0.702 5.228 4.527 -0.002 0.000 0.360 2512 F C 0.196 176.030 175.800 0.057 0.000 1.147 2512 F CA -0.072 58.000 58.000 0.120 0.000 1.170 2512 F CB -0.211 38.968 39.000 0.297 0.000 1.339 2512 F HN 1.015 nan 8.300 nan 0.000 0.552 2513 A N 3.669 126.362 122.820 -0.211 0.000 2.384 2513 A HA 0.508 4.826 4.320 -0.002 0.000 0.312 2513 A C -0.313 177.104 177.584 -0.278 0.000 1.113 2513 A CA -0.701 51.253 52.037 -0.139 0.000 0.779 2513 A CB 0.634 19.587 19.000 -0.079 0.000 1.307 2513 A HN 0.678 nan 8.150 nan 0.000 0.436 2514 D N 0.461 120.776 120.400 -0.142 0.000 2.704 2514 D HA -0.218 4.421 4.640 -0.002 0.000 0.232 2514 D C 1.131 177.305 176.300 -0.212 0.000 1.183 2514 D CA 2.134 56.058 54.000 -0.126 0.000 0.647 2514 D CB -1.494 39.246 40.800 -0.101 0.000 1.013 2514 D HN 1.967 nan 8.370 nan 0.000 0.415 2515 G N -0.324 108.319 108.800 -0.262 0.000 2.228 2515 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.270 2515 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.270 2515 G C 0.365 174.874 174.900 -0.652 0.000 0.976 2515 G CA 1.153 46.097 45.100 -0.260 0.000 0.636 2515 G HN 0.679 nan 8.290 nan 0.000 0.542 2516 K N -0.873 118.991 120.400 -0.894 0.000 2.426 2516 K HA 0.611 4.930 4.320 -0.002 0.000 0.251 2516 K C -1.189 175.040 176.600 -0.618 0.000 0.941 2516 K CA -1.244 54.676 56.287 -0.612 0.000 0.808 2516 K CB 1.154 33.522 32.500 -0.220 0.000 1.265 2516 K HN 0.061 nan 8.250 nan 0.000 0.432 2517 F N 6.177 125.981 119.950 -0.243 0.000 2.499 2517 F HA 0.208 4.735 4.527 -0.001 0.000 0.353 2517 F C 0.083 175.910 175.800 0.045 0.000 1.196 2517 F CA -0.589 57.451 58.000 0.067 0.000 1.244 2517 F CB 0.047 39.254 39.000 0.345 0.000 1.577 2517 F HN 0.277 nan 8.300 nan 0.000 0.614 2518 K N 2.518 122.783 120.400 -0.225 0.000 2.098 2518 K HA 0.525 4.844 4.320 -0.002 0.000 0.244 2518 K C -0.706 175.769 176.600 -0.209 0.000 1.014 2518 K CA -0.501 55.698 56.287 -0.147 0.000 0.917 2518 K CB 1.203 33.634 32.500 -0.115 0.000 1.072 2518 K HN 0.414 nan 8.250 nan 0.000 0.477 2519 S N -1.136 114.540 115.700 -0.039 0.000 2.766 2519 S HA 0.883 5.352 4.470 -0.002 0.000 0.307 2519 S C -1.209 173.353 174.600 -0.063 0.000 1.121 2519 S CA -0.260 57.965 58.200 0.041 0.000 0.980 2519 S CB 1.346 64.698 63.200 0.252 0.000 1.159 2519 S HN 0.948 nan 8.310 nan 0.000 0.546 2520 A N 0.395 123.144 122.820 -0.118 0.000 2.601 2520 A HA 0.486 4.805 4.320 -0.002 0.000 0.303 2520 A C -1.360 176.170 177.584 -0.090 0.000 1.004 2520 A CA -0.630 51.352 52.037 -0.092 0.000 0.742 2520 A CB 0.022 18.963 19.000 -0.098 0.000 1.250 2520 A HN 0.536 nan 8.150 nan 0.000 0.406 2521 V N 1.808 121.697 119.914 -0.041 0.000 2.715 2521 V HA 0.300 4.419 4.120 -0.002 0.000 0.299 2521 V C 0.322 176.422 176.094 0.010 0.000 1.054 2521 V CA 0.255 62.554 62.300 -0.002 0.000 1.077 2521 V CB 0.917 32.739 31.823 -0.003 0.000 0.972 2521 V HN 0.887 nan 8.190 nan 0.000 0.484 2522 F N 4.887 124.797 119.950 -0.066 0.000 2.445 2522 F HA 0.431 4.956 4.527 -0.002 0.000 0.359 2522 F C 0.318 176.095 175.800 -0.037 0.000 1.101 2522 F CA 0.317 58.282 58.000 -0.058 0.000 1.177 2522 F CB 0.433 39.401 39.000 -0.053 0.000 1.110 2522 F HN 0.545 nan 8.300 nan 0.000 0.522 2523 E N 0.000 119.711 120.200 -0.816 0.000 2.725 2523 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 2523 E CA 0.000 56.047 56.400 -0.587 0.000 0.976 2523 E CB 0.000 29.515 29.700 -0.309 0.000 0.812 2523 E HN 0.000 nan 8.360 nan 0.000 0.440