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 1k4z_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 DYVEFPIPEQ MKHSFADGKF DATA SEQUENCE KSAVFEH 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 0.000 176.294 176.300 -0.010 0.000 1.140 2368 M CA 0.000 55.303 55.300 0.005 0.000 0.988 2368 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2369 P HA 0.551 nan 4.420 nan 0.000 0.278 2369 P C -2.781 174.470 177.300 -0.081 0.000 1.258 2369 P CA -1.356 61.711 63.100 -0.054 0.000 0.811 2369 P CB -0.558 31.116 31.700 -0.043 0.000 1.063 2370 P HA 0.053 nan 4.420 nan 0.000 0.261 2370 P C -0.044 177.191 177.300 -0.109 0.000 1.173 2370 P CA 0.731 63.605 63.100 -0.376 0.000 0.760 2370 P CB 0.291 31.576 31.700 -0.691 0.000 0.783 2371 R N 3.289 123.853 120.500 0.106 0.000 2.561 2371 R HA 0.458 4.796 4.340 -0.002 0.000 0.297 2371 R C -0.876 175.684 176.300 0.434 0.000 0.969 2371 R CA -0.722 55.520 56.100 0.237 0.000 0.879 2371 R CB 1.108 31.529 30.300 0.202 0.000 1.178 2371 R HN 0.227 nan 8.270 nan 0.000 0.445 2372 K N 4.405 125.029 120.400 0.374 0.000 2.896 2372 K HA 0.137 4.456 4.320 -0.002 0.000 0.228 2372 K C -1.761 175.100 176.600 0.434 0.000 1.151 2372 K CA -0.182 56.351 56.287 0.411 0.000 1.035 2372 K CB 0.855 33.577 32.500 0.369 0.000 1.263 2372 K HN 0.900 nan 8.250 nan 0.000 0.574 2373 E N 2.224 122.688 120.200 0.440 0.000 2.340 2373 E HA 0.351 4.700 4.350 -0.002 0.000 0.273 2373 E C -1.279 175.360 176.600 0.066 0.000 0.891 2373 E CA -1.133 55.419 56.400 0.254 0.000 0.757 2373 E CB 1.873 31.649 29.700 0.127 0.000 1.231 2373 E HN 0.112 nan 8.360 nan 0.000 0.439 2374 L N 2.650 123.601 121.223 -0.455 0.000 2.257 2374 L HA 0.338 4.676 4.340 -0.002 0.000 0.290 2374 L C -1.342 175.346 176.870 -0.303 0.000 1.044 2374 L CA -0.539 53.817 54.840 -0.805 0.000 0.810 2374 L CB 1.377 42.584 42.059 -1.418 0.000 1.193 2374 L HN 0.525 nan 8.230 nan 0.000 0.425 2375 V N 7.449 127.308 119.914 -0.092 0.000 2.275 2375 V HA 0.689 4.808 4.120 -0.002 0.000 0.272 2375 V C 1.011 177.089 176.094 -0.028 0.000 1.028 2375 V CA 0.378 62.666 62.300 -0.020 0.000 0.810 2375 V CB -0.172 31.690 31.823 0.065 0.000 1.043 2375 V HN 1.130 nan 8.190 nan 0.000 0.453 2376 G N 5.776 114.529 108.800 -0.078 0.000 2.595 2376 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.297 2376 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.297 2376 G C 0.477 175.319 174.900 -0.096 0.000 1.181 2376 G CA 0.634 45.696 45.100 -0.062 0.000 0.963 2376 G HN 1.113 nan 8.290 nan 0.000 0.541 2377 N N 0.744 119.408 118.700 -0.060 0.000 2.282 2377 N HA 0.305 5.044 4.740 -0.002 0.000 0.240 2377 N C -0.245 175.232 175.510 -0.056 0.000 1.182 2377 N CA 0.048 53.061 53.050 -0.062 0.000 0.874 2377 N CB 0.721 39.198 38.487 -0.016 0.000 1.126 2377 N HN 0.476 nan 8.380 nan 0.000 0.516 2378 K N 0.631 120.989 120.400 -0.070 0.000 2.413 2378 K HA 0.229 4.548 4.320 -0.002 0.000 0.257 2378 K C -1.141 175.405 176.600 -0.089 0.000 0.946 2378 K CA -0.232 56.013 56.287 -0.070 0.000 0.823 2378 K CB 1.153 33.644 32.500 -0.016 0.000 1.109 2378 K HN 0.146 nan 8.250 nan 0.000 0.427 2379 W N 2.738 123.971 121.300 -0.112 0.000 2.351 2379 W HA 0.350 5.008 4.660 -0.003 0.000 0.311 2379 W C -0.255 176.172 176.519 -0.153 0.000 1.168 2379 W CA -0.456 56.878 57.345 -0.018 0.000 1.200 2379 W CB 0.707 30.157 29.460 -0.018 0.000 1.221 2379 W HN 0.366 nan 8.180 nan 0.000 0.519 2380 F N 4.600 124.794 119.950 0.407 0.000 2.477 2380 F HA 0.497 5.022 4.527 -0.003 0.000 0.335 2380 F C -0.108 175.881 175.800 0.315 0.000 1.130 2380 F CA -0.891 57.330 58.000 0.368 0.000 0.948 2380 F CB 0.851 40.022 39.000 0.285 0.000 1.154 2380 F HN -0.044 nan 8.300 nan 0.000 0.439 2381 I N 4.001 124.776 120.570 0.342 0.000 2.420 2381 I HA 0.381 4.550 4.170 -0.002 0.000 0.282 2381 I C -0.832 175.411 176.117 0.210 0.000 1.019 2381 I CA -0.265 61.154 61.300 0.198 0.000 1.130 2381 I CB 1.232 39.205 38.000 -0.046 0.000 1.262 2381 I HN 0.621 nan 8.210 nan 0.000 0.454 2382 E N 5.062 125.474 120.200 0.353 0.000 2.429 2382 E HA 0.431 4.779 4.350 -0.002 0.000 0.276 2382 E C -0.645 176.138 176.600 0.305 0.000 0.953 2382 E CA -1.034 55.543 56.400 0.295 0.000 0.787 2382 E CB 1.397 31.274 29.700 0.294 0.000 1.307 2382 E HN 0.461 nan 8.360 nan 0.000 0.458 2383 N N -0.017 118.798 118.700 0.191 0.000 2.735 2383 N HA -0.205 4.534 4.740 -0.002 0.000 0.248 2383 N C -1.317 174.212 175.510 0.032 0.000 1.083 2383 N CA 1.026 54.131 53.050 0.092 0.000 0.703 2383 N CB -1.493 37.012 38.487 0.030 0.000 1.005 2383 N HN 0.401 nan 8.380 nan 0.000 0.550 2384 Y N 0.748 121.063 120.300 0.025 0.000 2.320 2384 Y HA 0.359 4.907 4.550 -0.003 0.000 0.334 2384 Y C 0.957 176.863 175.900 0.011 0.000 1.055 2384 Y CA -0.233 57.878 58.100 0.017 0.000 1.143 2384 Y CB 1.073 39.539 38.460 0.010 0.000 1.193 2384 Y HN -0.061 nan 8.280 nan 0.000 0.477 2385 E N 2.498 122.763 120.200 0.108 0.000 2.266 2385 E HA 0.218 4.567 4.350 -0.002 0.000 0.268 2385 E C -0.809 175.833 176.600 0.070 0.000 0.879 2385 E CA -1.021 55.422 56.400 0.072 0.000 0.762 2385 E CB 1.392 31.110 29.700 0.031 0.000 1.199 2385 E HN 0.587 nan 8.360 nan 0.000 0.422 2386 N N 2.487 121.220 118.700 0.055 0.000 2.724 2386 N HA -0.183 4.556 4.740 -0.002 0.000 0.293 2386 N C -0.737 174.805 175.510 0.053 0.000 1.090 2386 N CA 0.901 53.977 53.050 0.043 0.000 0.793 2386 N CB -0.315 38.189 38.487 0.029 0.000 0.958 2386 N HN 0.420 nan 8.380 nan 0.000 0.575 2387 E N 0.498 120.737 120.200 0.065 0.000 2.081 2387 E HA 0.081 4.430 4.350 -0.002 0.000 0.281 2387 E C 1.313 177.934 176.600 0.036 0.000 0.986 2387 E CA -0.207 56.235 56.400 0.071 0.000 0.796 2387 E CB 1.392 31.154 29.700 0.102 0.000 1.085 2387 E HN 0.358 nan 8.360 nan 0.000 0.398 2388 T N 2.063 116.635 114.554 0.030 0.000 2.867 2388 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 2388 T C 0.561 175.265 174.700 0.008 0.000 1.057 2388 T CA 1.169 63.278 62.100 0.015 0.000 1.136 2388 T CB 0.301 69.177 68.868 0.014 0.000 0.874 2388 T HN 0.176 nan 8.240 nan 0.000 0.466 2389 E N 1.455 121.663 120.200 0.012 0.000 2.222 2389 E HA 0.413 4.762 4.350 -0.002 0.000 0.272 2389 E C -0.590 176.001 176.600 -0.016 0.000 0.982 2389 E CA -0.275 56.124 56.400 -0.000 0.000 0.842 2389 E CB 1.966 31.670 29.700 0.007 0.000 1.144 2389 E HN 0.206 nan 8.360 nan 0.000 0.397 2390 S N 1.441 117.121 115.700 -0.034 0.000 2.549 2390 S HA 0.068 4.536 4.470 -0.002 0.000 0.283 2390 S C 0.026 174.576 174.600 -0.082 0.000 1.320 2390 S CA -0.420 57.744 58.200 -0.060 0.000 1.058 2390 S CB 0.213 63.375 63.200 -0.063 0.000 0.882 2390 S HN 0.255 nan 8.310 nan 0.000 0.498 2391 L N 6.034 127.178 121.223 -0.131 0.000 2.282 2391 L HA 0.380 4.719 4.340 -0.002 0.000 0.287 2391 L C -0.716 176.037 176.870 -0.196 0.000 1.075 2391 L CA -0.024 54.702 54.840 -0.189 0.000 0.839 2391 L CB 0.243 42.103 42.059 -0.333 0.000 1.219 2391 L HN 0.394 nan 8.230 nan 0.000 0.434 2392 V N 6.210 126.025 119.914 -0.165 0.000 2.509 2392 V HA 0.408 4.527 4.120 -0.002 0.000 0.284 2392 V C 0.179 176.119 176.094 -0.257 0.000 1.047 2392 V CA -0.496 61.697 62.300 -0.178 0.000 0.952 2392 V CB 1.501 33.252 31.823 -0.120 0.000 0.988 2392 V HN 0.430 nan 8.190 nan 0.000 0.469 2393 I N 3.365 123.742 120.570 -0.321 0.000 2.439 2393 I HA 0.340 4.508 4.170 -0.002 0.000 0.283 2393 I C -0.614 175.291 176.117 -0.353 0.000 1.023 2393 I CA -0.592 60.399 61.300 -0.515 0.000 1.100 2393 I CB 1.511 39.056 38.000 -0.758 0.000 1.238 2393 I HN 0.635 nan 8.210 nan 0.000 0.445 2394 D N 5.827 126.082 120.400 -0.242 0.000 2.422 2394 D HA 0.472 5.110 4.640 -0.002 0.000 0.227 2394 D C 0.378 176.665 176.300 -0.021 0.000 1.190 2394 D CA 0.154 54.099 54.000 -0.091 0.000 0.905 2394 D CB 1.139 41.929 40.800 -0.016 0.000 1.034 2394 D HN 0.631 nan 8.370 nan 0.000 0.507 2395 A N 3.230 126.032 122.820 -0.030 0.000 2.269 2395 A HA 0.629 4.948 4.320 -0.002 0.000 0.327 2395 A C -0.099 177.555 177.584 0.116 0.000 1.112 2395 A CA -0.861 51.237 52.037 0.102 0.000 0.865 2395 A CB 0.879 19.896 19.000 0.029 0.000 1.227 2395 A HN 0.443 nan 8.150 nan 0.000 0.498 2396 N N -0.168 118.629 118.700 0.161 0.000 2.384 2396 N HA 0.217 4.955 4.740 -0.002 0.000 0.301 2396 N C 0.507 176.072 175.510 0.091 0.000 1.133 2396 N CA -0.426 52.689 53.050 0.109 0.000 0.853 2396 N CB 1.796 40.346 38.487 0.105 0.000 1.241 2396 N HN 0.743 nan 8.380 nan 0.000 0.502 2397 K N -0.200 120.240 120.400 0.067 0.000 2.360 2397 K HA -0.157 4.162 4.320 -0.002 0.000 0.201 2397 K C 0.425 177.056 176.600 0.053 0.000 1.046 2397 K CA 1.546 57.867 56.287 0.056 0.000 0.940 2397 K CB -0.015 32.512 32.500 0.045 0.000 0.748 2397 K HN 0.517 nan 8.250 nan 0.000 0.465 2398 D N 0.690 121.123 120.400 0.055 0.000 2.339 2398 D HA -0.020 4.618 4.640 -0.002 0.000 0.217 2398 D C -0.300 176.030 176.300 0.051 0.000 1.050 2398 D CA -0.017 54.009 54.000 0.044 0.000 0.856 2398 D CB 0.115 40.935 40.800 0.033 0.000 0.922 2398 D HN 0.367 nan 8.370 nan 0.000 0.518 2399 E N 0.233 120.482 120.200 0.082 0.000 2.248 2399 E HA 0.472 4.820 4.350 -0.002 0.000 0.272 2399 E C -0.648 176.019 176.600 0.112 0.000 1.008 2399 E CA -0.612 55.854 56.400 0.110 0.000 0.856 2399 E CB 1.627 31.457 29.700 0.217 0.000 1.120 2399 E HN -0.093 nan 8.360 nan 0.000 0.397 2400 S N 1.346 117.106 115.700 0.100 0.000 2.568 2400 S HA 0.503 4.971 4.470 -0.002 0.000 0.302 2400 S C -0.598 174.060 174.600 0.097 0.000 1.082 2400 S CA -0.762 57.479 58.200 0.068 0.000 1.009 2400 S CB 0.845 64.054 63.200 0.016 0.000 1.069 2400 S HN 0.291 nan 8.310 nan 0.000 0.500 2401 I N 2.624 123.230 120.570 0.059 0.000 2.406 2401 I HA 0.452 4.620 4.170 -0.002 0.000 0.290 2401 I C -0.996 175.133 176.117 0.020 0.000 0.999 2401 I CA -0.610 60.717 61.300 0.045 0.000 1.124 2401 I CB 1.050 39.038 38.000 -0.020 0.000 1.289 2401 I HN 0.625 nan 8.210 nan 0.000 0.441 2402 F N 7.906 127.753 119.950 -0.172 0.000 2.460 2402 F HA 0.631 5.156 4.527 -0.002 0.000 0.341 2402 F C -0.897 174.862 175.800 -0.068 0.000 1.130 2402 F CA -0.695 57.200 58.000 -0.174 0.000 0.962 2402 F CB 1.091 39.882 39.000 -0.348 0.000 1.171 2402 F HN 0.263 nan 8.300 nan 0.000 0.436 2403 I N 6.005 126.086 120.570 -0.815 0.000 2.382 2403 I HA 0.662 4.830 4.170 -0.002 0.000 0.286 2403 I C 0.150 175.765 176.117 -0.837 0.000 1.002 2403 I CA -0.536 60.405 61.300 -0.599 0.000 1.135 2403 I CB 1.524 39.326 38.000 -0.330 0.000 1.288 2403 I HN 0.766 nan 8.210 nan 0.000 0.448 2404 G N 3.270 111.731 108.800 -0.565 0.000 2.660 2404 G HA2 0.535 4.494 3.960 -0.002 0.000 0.294 2404 G HA3 0.535 4.494 3.960 -0.002 0.000 0.294 2404 G C -0.875 174.013 174.900 -0.019 0.000 1.369 2404 G CA -0.884 44.037 45.100 -0.299 0.000 0.912 2404 G HN 0.529 nan 8.290 nan 0.000 0.479 2405 K N -1.328 119.089 120.400 0.027 0.000 3.730 2405 K HA -0.189 4.129 4.320 -0.002 0.000 0.276 2405 K C -0.406 176.235 176.600 0.068 0.000 0.904 2405 K CA 0.611 56.935 56.287 0.062 0.000 0.741 2405 K CB -1.870 30.687 32.500 0.094 0.000 1.542 2405 K HN 0.485 nan 8.250 nan 0.000 0.446 2406 C N 0.074 119.402 119.300 0.046 0.000 2.802 2406 C HA 0.699 5.157 4.460 -0.002 0.000 0.307 2406 C C 0.104 175.124 174.990 0.051 0.000 1.222 2406 C CA -0.704 58.357 59.018 0.071 0.000 1.580 2406 C CB 2.361 30.133 27.740 0.054 0.000 2.119 2406 C HN 0.531 nan 8.230 nan 0.000 0.479 2407 S N 1.546 117.284 115.700 0.062 0.000 2.547 2407 S HA 0.474 4.943 4.470 -0.002 0.000 0.281 2407 S C -1.096 173.533 174.600 0.047 0.000 1.118 2407 S CA -0.355 57.873 58.200 0.047 0.000 0.947 2407 S CB 1.540 64.765 63.200 0.042 0.000 1.053 2407 S HN 0.774 nan 8.310 nan 0.000 0.482 2408 Q N 0.531 120.352 119.800 0.035 0.000 2.447 2408 Q HA -0.146 4.193 4.340 -0.002 0.000 0.348 2408 Q C -1.074 174.943 176.000 0.030 0.000 1.421 2408 Q CA 0.513 56.333 55.803 0.028 0.000 0.978 2408 Q CB -1.577 27.177 28.738 0.027 0.000 1.191 2408 Q HN 0.517 nan 8.270 nan 0.000 0.371 2409 V N 0.716 120.640 119.914 0.017 0.000 2.971 2409 V HA 0.616 4.735 4.120 -0.002 0.000 0.309 2409 V C -0.185 175.890 176.094 -0.031 0.000 1.130 2409 V CA -0.915 61.384 62.300 -0.003 0.000 0.964 2409 V CB 2.763 34.583 31.823 -0.006 0.000 1.029 2409 V HN 0.426 nan 8.190 nan 0.000 0.427 2410 L N 3.862 125.053 121.223 -0.053 0.000 2.343 2410 L HA 0.726 5.065 4.340 -0.002 0.000 0.278 2410 L C -1.119 175.689 176.870 -0.103 0.000 0.996 2410 L CA -0.442 54.360 54.840 -0.064 0.000 0.831 2410 L CB 1.578 43.605 42.059 -0.053 0.000 1.232 2410 L HN 0.510 nan 8.230 nan 0.000 0.413 2411 V N 4.847 124.691 119.914 -0.116 0.000 2.394 2411 V HA 0.326 4.445 4.120 -0.002 0.000 0.282 2411 V C -0.141 175.871 176.094 -0.137 0.000 1.031 2411 V CA -0.391 61.814 62.300 -0.159 0.000 0.881 2411 V CB 1.461 33.177 31.823 -0.179 0.000 0.982 2411 V HN 0.783 nan 8.190 nan 0.000 0.451 2412 Q N 4.953 124.662 119.800 -0.152 0.000 2.368 2412 Q HA 0.546 4.885 4.340 -0.002 0.000 0.263 2412 Q C -1.202 174.701 176.000 -0.162 0.000 1.009 2412 Q CA -0.509 55.214 55.803 -0.134 0.000 0.818 2412 Q CB 1.239 29.909 28.738 -0.114 0.000 1.239 2412 Q HN 0.768 nan 8.270 nan 0.000 0.464 2413 I N 4.477 124.957 120.570 -0.150 0.000 2.297 2413 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 2413 I C -0.223 175.817 176.117 -0.128 0.000 1.033 2413 I CA -0.461 60.741 61.300 -0.163 0.000 1.253 2413 I CB 0.946 38.860 38.000 -0.143 0.000 1.396 2413 I HN 0.356 nan 8.210 nan 0.000 0.476 2414 K N 5.309 125.635 120.400 -0.124 0.000 2.183 2414 K HA 0.687 5.006 4.320 -0.002 0.000 0.274 2414 K C 0.219 176.787 176.600 -0.053 0.000 1.009 2414 K CA -0.448 55.788 56.287 -0.085 0.000 0.888 2414 K CB 1.712 34.168 32.500 -0.073 0.000 1.078 2414 K HN 0.870 nan 8.250 nan 0.000 0.459 2415 G N 2.036 110.819 108.800 -0.028 0.000 2.692 2415 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.686 2415 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.686 2415 G C -0.899 174.013 174.900 0.020 0.000 1.243 2415 G CA -0.899 44.209 45.100 0.013 0.000 0.782 2415 G HN 0.605 nan 8.290 nan 0.000 0.625 2416 K N -0.258 120.173 120.400 0.052 0.000 2.448 2416 K HA 0.494 4.812 4.320 -0.002 0.000 0.278 2416 K C 0.845 177.472 176.600 0.046 0.000 1.009 2416 K CA 0.114 56.434 56.287 0.055 0.000 0.995 2416 K CB 0.534 33.074 32.500 0.066 0.000 0.917 2416 K HN 1.498 nan 8.250 nan 0.000 0.481 2417 V N 0.846 120.784 119.914 0.039 0.000 3.074 2417 V HA 0.275 4.393 4.120 -0.002 0.000 0.314 2417 V C 0.712 176.831 176.094 0.042 0.000 1.117 2417 V CA -0.924 61.404 62.300 0.046 0.000 1.014 2417 V CB 1.739 33.584 31.823 0.036 0.000 1.057 2417 V HN 0.965 nan 8.190 nan 0.000 0.438 2418 N N 1.014 119.741 118.700 0.046 0.000 2.250 2418 N HA 0.172 4.911 4.740 -0.002 0.000 0.181 2418 N C 0.268 175.796 175.510 0.030 0.000 1.017 2418 N CA 1.371 54.443 53.050 0.036 0.000 0.866 2418 N CB 0.693 39.201 38.487 0.035 0.000 0.985 2418 N HN 1.184 nan 8.380 nan 0.000 0.429 2419 A N 0.008 122.846 122.820 0.030 0.000 2.608 2419 A HA 0.663 4.982 4.320 -0.002 0.000 0.292 2419 A C -1.579 176.016 177.584 0.017 0.000 1.066 2419 A CA -0.625 51.425 52.037 0.022 0.000 0.676 2419 A CB 1.064 20.076 19.000 0.021 0.000 1.277 2419 A HN 0.103 nan 8.150 nan 0.000 0.413 2420 I N 0.611 121.186 120.570 0.008 0.000 2.619 2420 I HA 0.554 4.723 4.170 -0.002 0.000 0.292 2420 I C -0.407 175.703 176.117 -0.012 0.000 1.100 2420 I CA -0.463 60.831 61.300 -0.010 0.000 1.043 2420 I CB 2.576 40.558 38.000 -0.030 0.000 1.239 2420 I HN 0.502 nan 8.210 nan 0.000 0.420 2421 S N 5.333 121.021 115.700 -0.021 0.000 2.538 2421 S HA 0.672 5.141 4.470 -0.002 0.000 0.288 2421 S C -1.212 173.286 174.600 -0.171 0.000 1.108 2421 S CA -0.457 57.729 58.200 -0.022 0.000 0.971 2421 S CB 2.262 65.558 63.200 0.161 0.000 1.041 2421 S HN 0.417 nan 8.310 nan 0.000 0.483 2422 L N 3.166 124.276 121.223 -0.189 0.000 2.372 2422 L HA 0.747 5.086 4.340 -0.002 0.000 0.273 2422 L C -0.661 176.080 176.870 -0.216 0.000 0.989 2422 L CA 0.157 54.843 54.840 -0.257 0.000 0.841 2422 L CB 1.475 43.386 42.059 -0.246 0.000 1.225 2422 L HN 0.613 nan 8.230 nan 0.000 0.414 2423 S N 4.051 119.604 115.700 -0.245 0.000 2.594 2423 S HA 0.553 5.022 4.470 -0.002 0.000 0.296 2423 S C -0.870 173.698 174.600 -0.053 0.000 1.124 2423 S CA -0.349 57.798 58.200 -0.089 0.000 1.011 2423 S CB 0.719 63.972 63.200 0.089 0.000 1.016 2423 S HN 0.708 nan 8.310 nan 0.000 0.485 2424 E N 1.802 121.996 120.200 -0.009 0.000 2.393 2424 E HA -0.156 4.192 4.350 -0.002 0.000 0.169 2424 E C -0.422 176.180 176.600 0.003 0.000 1.591 2424 E CA 0.961 57.371 56.400 0.017 0.000 0.661 2424 E CB -1.878 27.853 29.700 0.052 0.000 1.097 2424 E HN 0.796 nan 8.360 nan 0.000 0.356 2425 T N -1.387 113.167 114.554 -0.001 0.000 2.906 2425 T HA 0.625 4.973 4.350 -0.002 0.000 0.295 2425 T C -0.624 174.101 174.700 0.041 0.000 1.075 2425 T CA -1.153 60.952 62.100 0.008 0.000 1.005 2425 T CB 2.799 71.655 68.868 -0.021 0.000 1.136 2425 T HN 0.065 nan 8.240 nan 0.000 0.498 2426 E N 0.618 120.846 120.200 0.045 0.000 2.246 2426 E HA 0.440 4.788 4.350 -0.002 0.000 0.266 2426 E C -0.443 176.189 176.600 0.053 0.000 0.880 2426 E CA -0.782 55.651 56.400 0.054 0.000 0.762 2426 E CB 1.845 31.571 29.700 0.042 0.000 1.180 2426 E HN 0.862 nan 8.360 nan 0.000 0.416 2427 S N 0.353 116.089 115.700 0.060 0.000 3.559 2427 S HA -0.184 4.284 4.470 -0.002 0.000 0.369 2427 S C 0.033 174.660 174.600 0.045 0.000 0.987 2427 S CA 0.542 58.770 58.200 0.046 0.000 1.187 2427 S CB -1.419 61.797 63.200 0.027 0.000 0.914 2427 S HN 0.516 nan 8.310 nan 0.000 0.480 2428 C N 1.606 120.946 119.300 0.066 0.000 2.435 2428 C HA 0.781 5.239 4.460 -0.002 0.000 0.333 2428 C C 0.861 175.891 174.990 0.067 0.000 1.202 2428 C CA -0.440 58.604 59.018 0.043 0.000 1.830 2428 C CB 1.823 29.575 27.740 0.019 0.000 2.326 2428 C HN 0.614 nan 8.230 nan 0.000 0.507 2429 S N 0.873 116.589 115.700 0.028 0.000 2.526 2429 S HA 0.747 5.216 4.470 -0.002 0.000 0.293 2429 S C -1.038 173.562 174.600 -0.001 0.000 1.092 2429 S CA -0.499 57.723 58.200 0.036 0.000 0.980 2429 S CB 1.717 64.922 63.200 0.008 0.000 1.048 2429 S HN 0.516 nan 8.310 nan 0.000 0.483 2430 V N 2.788 122.710 119.914 0.014 0.000 2.531 2430 V HA 0.517 4.636 4.120 -0.002 0.000 0.301 2430 V C -0.698 175.383 176.094 -0.021 0.000 1.034 2430 V CA -0.650 61.635 62.300 -0.025 0.000 0.865 2430 V CB 1.781 33.585 31.823 -0.031 0.000 0.995 2430 V HN 0.674 nan 8.190 nan 0.000 0.424 2431 V N 6.670 126.553 119.914 -0.052 0.000 2.417 2431 V HA 0.661 4.780 4.120 -0.002 0.000 0.291 2431 V C -0.270 175.781 176.094 -0.072 0.000 1.024 2431 V CA -0.384 61.882 62.300 -0.055 0.000 0.861 2431 V CB 1.428 33.210 31.823 -0.069 0.000 0.985 2431 V HN 0.808 nan 8.190 nan 0.000 0.436 2432 L N 1.443 122.626 121.223 -0.067 0.000 2.341 2432 L HA 0.835 5.173 4.340 -0.002 0.000 0.254 2432 L C -0.054 176.742 176.870 -0.123 0.000 1.040 2432 L CA -0.513 54.277 54.840 -0.084 0.000 0.837 2432 L CB 1.784 43.809 42.059 -0.056 0.000 1.425 2432 L HN 0.265 nan 8.230 nan 0.000 0.414 2433 D N 0.212 120.520 120.400 -0.153 0.000 2.628 2433 D HA 0.191 4.829 4.640 -0.002 0.000 0.258 2433 D C 0.270 176.507 176.300 -0.106 0.000 1.165 2433 D CA 1.501 55.321 54.000 -0.300 0.000 0.991 2433 D CB 0.300 40.932 40.800 -0.280 0.000 1.104 2433 D HN 0.749 nan 8.370 nan 0.000 0.438 2434 S N -1.438 114.266 115.700 0.007 0.000 2.579 2434 S HA 0.630 5.099 4.470 -0.002 0.000 0.272 2434 S C -0.961 173.664 174.600 0.043 0.000 1.141 2434 S CA -0.779 57.461 58.200 0.067 0.000 0.843 2434 S CB 2.451 65.735 63.200 0.140 0.000 1.122 2434 S HN -0.013 nan 8.310 nan 0.000 0.468 2435 S N 0.883 116.609 115.700 0.043 0.000 2.672 2435 S HA 0.513 4.982 4.470 -0.002 0.000 0.291 2435 S C 0.723 175.346 174.600 0.039 0.000 1.145 2435 S CA -0.961 57.259 58.200 0.034 0.000 1.013 2435 S CB 0.504 63.719 63.200 0.025 0.000 1.017 2435 S HN 0.709 nan 8.310 nan 0.000 0.487 2436 I N 3.561 124.153 120.570 0.037 0.000 2.163 2436 I HA -0.144 4.025 4.170 -0.002 0.000 0.243 2436 I C 2.310 178.447 176.117 0.032 0.000 1.085 2436 I CA 1.763 63.084 61.300 0.034 0.000 1.347 2436 I CB -0.201 37.818 38.000 0.031 0.000 1.044 2436 I HN 0.774 nan 8.210 nan 0.000 0.408 2437 S N -0.689 115.029 115.700 0.029 0.000 2.517 2437 S HA 0.456 4.925 4.470 -0.002 0.000 0.214 2437 S C 0.868 175.488 174.600 0.033 0.000 0.991 2437 S CA 0.181 58.398 58.200 0.028 0.000 0.906 2437 S CB 0.602 63.815 63.200 0.021 0.000 0.789 2437 S HN 0.648 nan 8.310 nan 0.000 0.513 2438 G N 0.863 109.684 108.800 0.034 0.000 2.342 2438 G HA2 0.078 4.037 3.960 -0.002 0.000 0.220 2438 G HA3 0.078 4.037 3.960 -0.002 0.000 0.220 2438 G C -1.062 173.854 174.900 0.026 0.000 1.243 2438 G CA -0.342 44.780 45.100 0.038 0.000 1.083 2438 G HN 0.687 nan 8.290 nan 0.000 0.500 2439 M N 0.367 119.982 119.600 0.025 0.000 2.421 2439 M HA 0.541 5.019 4.480 -0.002 0.000 0.287 2439 M C -2.092 174.207 176.300 -0.002 0.000 1.183 2439 M CA -0.795 54.507 55.300 0.004 0.000 0.916 2439 M CB 2.153 34.749 32.600 -0.006 0.000 1.701 2439 M HN 0.581 nan 8.290 nan 0.000 0.470 2440 D N 3.319 123.707 120.400 -0.021 0.000 2.375 2440 D HA 0.555 5.194 4.640 -0.002 0.000 0.247 2440 D C -1.203 175.043 176.300 -0.090 0.000 1.061 2440 D CA -0.180 53.802 54.000 -0.030 0.000 0.834 2440 D CB 2.714 43.513 40.800 -0.001 0.000 1.247 2440 D HN 0.352 nan 8.370 nan 0.000 0.489 2441 V N 3.342 123.174 119.914 -0.136 0.000 2.444 2441 V HA 0.487 4.606 4.120 -0.002 0.000 0.294 2441 V C -0.089 175.902 176.094 -0.172 0.000 1.022 2441 V CA -0.750 61.393 62.300 -0.262 0.000 0.850 2441 V CB 2.054 33.547 31.823 -0.550 0.000 0.992 2441 V HN 0.465 nan 8.190 nan 0.000 0.426 2442 I N 4.257 124.750 120.570 -0.130 0.000 2.569 2442 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 2442 I C 0.089 176.183 176.117 -0.037 0.000 1.088 2442 I CA -0.682 60.586 61.300 -0.053 0.000 1.047 2442 I CB 1.611 39.611 38.000 -0.001 0.000 1.237 2442 I HN 0.749 nan 8.210 nan 0.000 0.421 2443 K N 3.514 123.911 120.400 -0.005 0.000 3.156 2443 K HA -0.137 4.182 4.320 -0.002 0.000 0.266 2443 K C -0.714 175.895 176.600 0.015 0.000 0.966 2443 K CA 0.446 56.744 56.287 0.019 0.000 0.719 2443 K CB -1.435 31.082 32.500 0.028 0.000 1.333 2443 K HN 0.519 nan 8.250 nan 0.000 0.468 2444 S N 1.060 116.766 115.700 0.010 0.000 2.552 2444 S HA 0.358 4.827 4.470 -0.002 0.000 0.314 2444 S C -0.287 174.439 174.600 0.210 0.000 1.099 2444 S CA -1.043 57.184 58.200 0.046 0.000 1.070 2444 S CB 1.098 64.235 63.200 -0.106 0.000 0.998 2444 S HN 0.194 nan 8.310 nan 0.000 0.474 2445 N N 2.301 121.107 118.700 0.177 0.000 2.405 2445 N HA 0.316 5.055 4.740 -0.002 0.000 0.299 2445 N C -0.691 174.910 175.510 0.153 0.000 1.075 2445 N CA -0.587 52.564 53.050 0.168 0.000 0.884 2445 N CB 1.070 39.611 38.487 0.090 0.000 1.194 2445 N HN 0.548 nan 8.380 nan 0.000 0.491 2446 K N 0.361 120.805 120.400 0.073 0.000 3.148 2446 K HA -0.209 4.110 4.320 -0.002 0.000 0.267 2446 K C -0.463 176.149 176.600 0.020 0.000 0.996 2446 K CA 0.548 56.827 56.287 -0.013 0.000 0.737 2446 K CB -1.752 30.751 32.500 0.005 0.000 1.308 2446 K HN 0.544 nan 8.250 nan 0.000 0.470 2447 F N -0.973 118.979 119.950 0.002 0.000 2.408 2447 F HA 0.742 5.268 4.527 -0.002 0.000 0.325 2447 F C 0.733 176.540 175.800 0.012 0.000 1.082 2447 F CA -0.682 57.318 58.000 -0.000 0.000 1.032 2447 F CB 1.269 40.265 39.000 -0.007 0.000 1.259 2447 F HN -0.066 nan 8.300 nan 0.000 0.503 2448 G N 1.536 110.461 108.800 0.208 0.000 2.638 2448 G HA2 0.686 4.644 3.960 -0.002 0.000 0.302 2448 G HA3 0.686 4.644 3.960 -0.002 0.000 0.302 2448 G C -1.855 173.181 174.900 0.228 0.000 1.365 2448 G CA -0.978 44.200 45.100 0.131 0.000 0.987 2448 G HN 0.794 nan 8.290 nan 0.000 0.495 2449 I N 0.587 121.293 120.570 0.228 0.000 2.534 2449 I HA 0.387 4.556 4.170 -0.002 0.000 0.288 2449 I C -0.635 175.587 176.117 0.176 0.000 1.077 2449 I CA -0.640 60.770 61.300 0.182 0.000 1.051 2449 I CB 2.654 40.772 38.000 0.197 0.000 1.234 2449 I HN 0.432 nan 8.210 nan 0.000 0.425 2450 Q N 5.795 125.653 119.800 0.096 0.000 2.310 2450 Q HA 0.569 4.907 4.340 -0.002 0.000 0.270 2450 Q C -1.932 174.099 176.000 0.053 0.000 1.025 2450 Q CA -0.619 55.233 55.803 0.082 0.000 0.772 2450 Q CB 2.499 31.233 28.738 -0.007 0.000 1.253 2450 Q HN 0.545 nan 8.270 nan 0.000 0.450 2451 V N 4.958 124.922 119.914 0.083 0.000 2.328 2451 V HA 0.194 4.313 4.120 -0.002 0.000 0.278 2451 V C 0.407 176.531 176.094 0.050 0.000 1.021 2451 V CA -0.628 61.703 62.300 0.052 0.000 0.838 2451 V CB 1.228 33.094 31.823 0.073 0.000 0.999 2451 V HN 0.806 nan 8.190 nan 0.000 0.447 2452 N N 2.241 120.915 118.700 -0.043 0.000 2.354 2452 N HA 0.004 4.742 4.740 -0.002 0.000 0.179 2452 N C 0.973 176.519 175.510 0.060 0.000 1.021 2452 N CA 1.138 54.143 53.050 -0.075 0.000 0.887 2452 N CB 0.298 38.619 38.487 -0.277 0.000 0.974 2452 N HN 0.821 nan 8.380 nan 0.000 0.437 2453 H N -1.106 117.986 119.070 0.036 0.000 4.375 2453 H HA 0.338 4.893 4.556 -0.003 0.000 0.127 2453 H C 0.099 175.447 175.328 0.033 0.000 1.246 2453 H CA -0.182 55.884 56.048 0.030 0.000 1.022 2453 H CB 0.786 30.560 29.762 0.021 0.000 1.472 2453 H HN 0.083 nan 8.280 nan 0.000 0.308 2454 S N 0.473 116.283 115.700 0.183 0.000 2.587 2454 S HA 0.539 5.008 4.470 -0.002 0.000 0.269 2454 S C -2.208 172.438 174.600 0.077 0.000 1.154 2454 S CA -1.006 57.256 58.200 0.103 0.000 0.824 2454 S CB 2.045 65.293 63.200 0.079 0.000 1.118 2454 S HN 0.369 nan 8.310 nan 0.000 0.462 2455 L N -1.987 119.272 121.223 0.059 0.000 2.556 2455 L HA 0.735 5.073 4.340 -0.002 0.000 0.257 2455 L C -2.387 174.511 176.870 0.046 0.000 0.955 2455 L CA -1.739 53.130 54.840 0.050 0.000 0.850 2455 L CB 0.016 42.102 42.059 0.045 0.000 1.398 2455 L HN 0.452 nan 8.230 nan 0.000 0.412 2456 P HA -0.102 nan 4.420 nan 0.000 0.218 2456 P C -0.437 176.903 177.300 0.066 0.000 1.149 2456 P CA 1.304 64.435 63.100 0.052 0.000 0.817 2456 P CB 0.542 32.274 31.700 0.054 0.000 0.785 2457 Q N -1.588 118.258 119.800 0.077 0.000 2.702 2457 Q HA 0.602 4.941 4.340 -0.002 0.000 0.289 2457 Q C -1.768 174.289 176.000 0.096 0.000 0.923 2457 Q CA -0.944 54.922 55.803 0.105 0.000 0.787 2457 Q CB 0.993 29.864 28.738 0.221 0.000 1.476 2457 Q HN -0.090 nan 8.270 nan 0.000 0.402 2458 I N 1.505 122.138 120.570 0.105 0.000 2.534 2458 I HA 0.399 4.568 4.170 -0.002 0.000 0.288 2458 I C -0.945 175.249 176.117 0.130 0.000 1.077 2458 I CA -0.767 60.584 61.300 0.085 0.000 1.051 2458 I CB 2.413 40.450 38.000 0.060 0.000 1.234 2458 I HN 0.606 nan 8.210 nan 0.000 0.425 2459 S N 6.597 122.360 115.700 0.105 0.000 2.509 2459 S HA 0.715 5.184 4.470 -0.002 0.000 0.297 2459 S C -0.417 174.210 174.600 0.046 0.000 1.118 2459 S CA -0.489 57.782 58.200 0.119 0.000 1.074 2459 S CB 1.508 64.754 63.200 0.077 0.000 1.038 2459 S HN 0.349 nan 8.310 nan 0.000 0.498 2460 I N 2.393 123.003 120.570 0.067 0.000 2.499 2460 I HA 0.462 4.630 4.170 -0.002 0.000 0.288 2460 I C -1.170 174.978 176.117 0.051 0.000 1.048 2460 I CA -0.526 60.793 61.300 0.033 0.000 1.062 2460 I CB 2.166 40.228 38.000 0.104 0.000 1.238 2460 I HN 0.442 nan 8.210 nan 0.000 0.426 2461 D N 5.210 125.624 120.400 0.023 0.000 2.857 2461 D HA 0.337 4.976 4.640 -0.002 0.000 0.227 2461 D C -0.698 175.624 176.300 0.037 0.000 1.192 2461 D CA -0.596 53.426 54.000 0.037 0.000 0.857 2461 D CB 1.688 42.504 40.800 0.027 0.000 1.645 2461 D HN 0.413 nan 8.370 nan 0.000 0.482 2462 K N 0.771 121.201 120.400 0.049 0.000 3.177 2462 K HA -0.131 4.188 4.320 -0.002 0.000 0.266 2462 K C -0.787 175.850 176.600 0.062 0.000 0.937 2462 K CA 0.718 57.035 56.287 0.050 0.000 0.702 2462 K CB -1.320 31.203 32.500 0.039 0.000 1.365 2462 K HN 0.252 nan 8.250 nan 0.000 0.466 2463 S N 0.696 116.451 115.700 0.091 0.000 2.500 2463 S HA 0.344 4.812 4.470 -0.002 0.000 0.301 2463 S C -0.716 173.981 174.600 0.161 0.000 1.092 2463 S CA -1.058 57.229 58.200 0.145 0.000 1.030 2463 S CB 1.706 65.025 63.200 0.200 0.000 1.031 2463 S HN 0.116 nan 8.310 nan 0.000 0.483 2464 D N 1.688 122.175 120.400 0.146 0.000 2.425 2464 D HA 0.550 5.188 4.640 -0.002 0.000 0.240 2464 D C 0.242 176.579 176.300 0.061 0.000 1.080 2464 D CA 0.316 54.370 54.000 0.090 0.000 0.836 2464 D CB 1.373 42.209 40.800 0.060 0.000 1.125 2464 D HN 0.910 nan 8.370 nan 0.000 0.525 2465 G N 1.491 110.290 108.800 -0.002 0.000 3.445 2465 G HA2 0.364 4.323 3.960 -0.002 0.000 0.680 2465 G HA3 0.364 4.323 3.960 -0.002 0.000 0.680 2465 G C -0.042 174.663 174.900 -0.325 0.000 0.972 2465 G CA -0.535 44.502 45.100 -0.104 0.000 0.798 2465 G HN 0.764 nan 8.290 nan 0.000 0.461 2466 G N 1.546 110.042 108.800 -0.507 0.000 2.755 2466 G HA2 0.650 4.608 3.960 -0.002 0.000 0.297 2466 G HA3 0.650 4.608 3.960 -0.002 0.000 0.297 2466 G C -1.063 173.446 174.900 -0.652 0.000 1.441 2466 G CA -0.768 43.643 45.100 -1.147 0.000 0.964 2466 G HN 0.708 nan 8.290 nan 0.000 0.540 2467 N N 1.093 119.464 118.700 -0.548 0.000 2.399 2467 N HA 0.499 5.237 4.740 -0.002 0.000 0.284 2467 N C -0.898 174.480 175.510 -0.220 0.000 1.025 2467 N CA -0.372 52.490 53.050 -0.314 0.000 0.885 2467 N CB 2.565 40.971 38.487 -0.134 0.000 1.339 2467 N HN 0.368 nan 8.380 nan 0.000 0.487 2468 I N 2.106 122.474 120.570 -0.338 0.000 2.530 2468 I HA 0.376 4.544 4.170 -0.002 0.000 0.297 2468 I C -1.078 174.742 176.117 -0.495 0.000 1.011 2468 I CA -0.788 60.402 61.300 -0.183 0.000 1.107 2468 I CB 1.211 39.185 38.000 -0.044 0.000 1.285 2468 I HN 0.328 nan 8.210 nan 0.000 0.436 2469 Y N 5.768 125.996 120.300 -0.120 0.000 2.332 2469 Y HA 0.513 5.062 4.550 -0.002 0.000 0.326 2469 Y C -0.306 175.598 175.900 0.007 0.000 0.978 2469 Y CA -0.621 57.355 58.100 -0.206 0.000 1.205 2469 Y CB 1.237 39.430 38.460 -0.445 0.000 1.131 2469 Y HN 0.262 nan 8.280 nan 0.000 0.462 2470 L N 2.890 124.228 121.223 0.192 0.000 2.399 2470 L HA 0.609 4.947 4.340 -0.002 0.000 0.265 2470 L C 0.599 177.633 176.870 0.274 0.000 1.089 2470 L CA -0.791 54.163 54.840 0.190 0.000 0.802 2470 L CB 1.499 43.628 42.059 0.117 0.000 1.180 2470 L HN 0.666 nan 8.230 nan 0.000 0.454 2471 S N 0.254 116.065 115.700 0.186 0.000 2.707 2471 S HA 0.258 4.727 4.470 -0.002 0.000 0.276 2471 S C 0.673 175.339 174.600 0.109 0.000 1.179 2471 S CA -0.656 57.639 58.200 0.159 0.000 0.992 2471 S CB 1.700 64.985 63.200 0.141 0.000 1.030 2471 S HN 0.546 nan 8.310 nan 0.000 0.554 2472 K N 0.602 121.045 120.400 0.071 0.000 2.097 2472 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 2472 K C 1.978 178.604 176.600 0.043 0.000 1.049 2472 K CA 1.720 58.033 56.287 0.044 0.000 0.933 2472 K CB -0.469 32.044 32.500 0.021 0.000 0.717 2472 K HN 0.798 nan 8.250 nan 0.000 0.442 2473 E N -0.407 119.826 120.200 0.055 0.000 2.268 2473 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 2473 E C -0.004 176.627 176.600 0.051 0.000 0.995 2473 E CA 1.153 57.581 56.400 0.047 0.000 0.836 2473 E CB 0.142 29.875 29.700 0.056 0.000 0.763 2473 E HN 0.338 nan 8.360 nan 0.000 0.491 2474 S N -0.273 115.465 115.700 0.064 0.000 2.624 2474 S HA 0.099 4.568 4.470 -0.002 0.000 0.246 2474 S C 1.101 175.725 174.600 0.041 0.000 1.072 2474 S CA -0.476 57.757 58.200 0.055 0.000 1.045 2474 S CB 0.483 63.726 63.200 0.072 0.000 0.851 2474 S HN 0.144 nan 8.310 nan 0.000 0.480 2475 L N 2.550 123.792 121.223 0.032 0.000 2.079 2475 L HA 0.043 4.382 4.340 -0.002 0.000 0.210 2475 L C 1.178 178.038 176.870 -0.018 0.000 1.081 2475 L CA 1.866 56.715 54.840 0.015 0.000 0.752 2475 L CB -0.835 41.230 42.059 0.010 0.000 0.896 2475 L HN 0.457 nan 8.230 nan 0.000 0.433 2476 N N -1.776 116.915 118.700 -0.016 0.000 2.314 2476 N HA 0.034 4.772 4.740 -0.002 0.000 0.200 2476 N C -0.164 175.325 175.510 -0.034 0.000 1.135 2476 N CA -0.055 52.975 53.050 -0.034 0.000 0.835 2476 N CB 0.037 38.509 38.487 -0.024 0.000 0.989 2476 N HN 0.213 nan 8.380 nan 0.000 0.478 2477 T N 1.761 116.303 114.554 -0.021 0.000 2.905 2477 T HA -0.041 4.307 4.350 -0.002 0.000 0.299 2477 T C 0.311 174.976 174.700 -0.059 0.000 1.024 2477 T CA 0.497 62.588 62.100 -0.016 0.000 1.151 2477 T CB 0.464 69.335 68.868 0.004 0.000 0.987 2477 T HN 0.165 nan 8.240 nan 0.000 0.535 2478 E N 2.427 122.589 120.200 -0.064 0.000 2.283 2478 E HA 0.358 4.706 4.350 -0.002 0.000 0.278 2478 E C -0.330 176.135 176.600 -0.225 0.000 1.027 2478 E CA -0.277 56.011 56.400 -0.188 0.000 0.843 2478 E CB 0.991 30.580 29.700 -0.186 0.000 1.062 2478 E HN 0.503 nan 8.360 nan 0.000 0.401 2479 I N 3.398 123.765 120.570 -0.338 0.000 2.418 2479 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 2479 I C -1.081 174.832 176.117 -0.340 0.000 1.008 2479 I CA -0.767 60.405 61.300 -0.213 0.000 1.104 2479 I CB 0.742 38.681 38.000 -0.102 0.000 1.264 2479 I HN 0.426 nan 8.210 nan 0.000 0.438 2480 Y N 3.879 124.190 120.300 0.020 0.000 2.352 2480 Y HA 0.546 5.095 4.550 -0.002 0.000 0.339 2480 Y C 0.606 176.525 175.900 0.031 0.000 0.992 2480 Y CA -0.718 57.396 58.100 0.023 0.000 1.100 2480 Y CB 2.075 40.546 38.460 0.018 0.000 1.192 2480 Y HN 0.498 nan 8.280 nan 0.000 0.458 2481 T N -0.955 113.700 114.554 0.168 0.000 2.907 2481 T HA 0.776 5.124 4.350 -0.002 0.000 0.292 2481 T C -0.662 174.107 174.700 0.115 0.000 1.043 2481 T CA -0.992 61.182 62.100 0.124 0.000 1.003 2481 T CB 1.913 70.837 68.868 0.093 0.000 1.084 2481 T HN 0.504 nan 8.240 nan 0.000 0.483 2482 S N 0.440 116.197 115.700 0.095 0.000 2.566 2482 S HA 0.403 4.872 4.470 -0.002 0.000 0.273 2482 S C 0.193 174.836 174.600 0.071 0.000 1.157 2482 S CA -0.238 58.011 58.200 0.081 0.000 0.938 2482 S CB 0.869 64.110 63.200 0.069 0.000 1.087 2482 S HN 1.881 nan 8.310 nan 0.000 0.474 2483 C N 4.354 123.695 119.300 0.067 0.000 3.267 2483 C HA -0.083 4.376 4.460 -0.002 0.000 0.260 2483 C C 0.185 175.215 174.990 0.066 0.000 1.396 2483 C CA 1.233 60.288 59.018 0.061 0.000 2.176 2483 C CB -3.003 24.768 27.740 0.051 0.000 1.417 2483 C HN 0.730 nan 8.230 nan 0.000 0.517 2484 S N 0.907 116.652 115.700 0.074 0.000 2.568 2484 S HA 0.908 5.377 4.470 -0.002 0.000 0.293 2484 S C -0.037 174.607 174.600 0.073 0.000 1.089 2484 S CA 0.209 58.461 58.200 0.087 0.000 0.945 2484 S CB 2.402 65.670 63.200 0.113 0.000 1.077 2484 S HN 0.896 nan 8.310 nan 0.000 0.485 2485 T N -1.682 112.913 114.554 0.068 0.000 2.883 2485 T HA 0.752 5.101 4.350 -0.002 0.000 0.296 2485 T C 0.055 174.768 174.700 0.021 0.000 1.117 2485 T CA -0.298 61.827 62.100 0.042 0.000 1.006 2485 T CB 1.247 70.135 68.868 0.034 0.000 1.191 2485 T HN 1.691 nan 8.240 nan 0.000 0.508 2486 A N 1.175 123.996 122.820 0.002 0.000 2.511 2486 A HA -0.042 4.276 4.320 -0.002 0.000 0.297 2486 A C 0.159 177.704 177.584 -0.066 0.000 1.476 2486 A CA 0.177 52.197 52.037 -0.030 0.000 0.757 2486 A CB -2.235 16.744 19.000 -0.036 0.000 1.072 2486 A HN 0.757 nan 8.150 nan 0.000 0.413 2487 I N 0.354 120.899 120.570 -0.043 0.000 2.354 2487 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 2487 I C 0.269 176.343 176.117 -0.073 0.000 0.989 2487 I CA -0.502 60.757 61.300 -0.069 0.000 1.188 2487 I CB 1.293 39.302 38.000 0.015 0.000 1.342 2487 I HN 0.489 nan 8.210 nan 0.000 0.457 2488 N N 4.564 123.184 118.700 -0.133 0.000 2.284 2488 N HA 0.634 5.372 4.740 -0.002 0.000 0.300 2488 N C -1.101 174.306 175.510 -0.171 0.000 1.047 2488 N CA -0.585 52.389 53.050 -0.127 0.000 0.821 2488 N CB 2.953 41.344 38.487 -0.160 0.000 1.337 2488 N HN 0.212 nan 8.380 nan 0.000 0.482 2489 V N 1.926 121.782 119.914 -0.095 0.000 2.448 2489 V HA 0.418 4.536 4.120 -0.002 0.000 0.295 2489 V C -0.723 175.332 176.094 -0.065 0.000 1.025 2489 V CA -0.852 61.383 62.300 -0.108 0.000 0.859 2489 V CB 1.395 33.203 31.823 -0.026 0.000 0.988 2489 V HN 0.687 nan 8.190 nan 0.000 0.431 2490 N N 5.439 123.989 118.700 -0.251 0.000 2.417 2490 N HA 0.582 5.320 4.740 -0.002 0.000 0.274 2490 N C -1.131 174.483 175.510 0.174 0.000 0.987 2490 N CA -0.383 52.587 53.050 -0.133 0.000 0.912 2490 N CB 2.508 40.610 38.487 -0.641 0.000 1.177 2490 N HN 0.489 nan 8.380 nan 0.000 0.490 2491 L N 2.903 124.345 121.223 0.366 0.000 2.329 2491 L HA 0.460 4.798 4.340 -0.002 0.000 0.279 2491 L C -1.889 175.184 176.870 0.339 0.000 1.014 2491 L CA -1.900 53.144 54.840 0.339 0.000 0.814 2491 L CB 2.191 44.396 42.059 0.242 0.000 1.257 2491 L HN 0.236 nan 8.230 nan 0.000 0.424 2492 P HA 0.079 nan 4.420 nan 0.000 0.230 2492 P C 0.393 177.687 177.300 -0.010 0.000 1.791 2492 P CA 0.277 63.335 63.100 -0.069 0.000 1.020 2492 P CB -0.352 31.260 31.700 -0.147 0.000 1.977 2493 I N -2.651 117.950 120.570 0.051 0.000 4.050 2493 I HA 0.425 4.594 4.170 -0.002 0.000 0.327 2493 I C 0.544 176.681 176.117 0.034 0.000 1.473 2493 I CA -0.589 60.740 61.300 0.050 0.000 1.124 2493 I CB 0.693 38.752 38.000 0.098 0.000 1.129 2493 I HN -0.109 nan 8.210 nan 0.000 0.428 2494 G N 1.283 110.091 108.800 0.013 0.000 2.543 2494 G HA2 0.238 4.197 3.960 -0.002 0.000 0.267 2494 G HA3 0.238 4.197 3.960 -0.002 0.000 0.267 2494 G C -0.637 174.256 174.900 -0.013 0.000 1.406 2494 G CA -0.462 44.641 45.100 0.004 0.000 1.048 2494 G HN 0.402 nan 8.290 nan 0.000 0.548 2495 E N 0.224 120.416 120.200 -0.013 0.000 2.465 2495 E HA 0.095 4.443 4.350 -0.002 0.000 0.260 2495 E C -0.149 176.434 176.600 -0.028 0.000 0.980 2495 E CA 0.409 56.800 56.400 -0.016 0.000 0.927 2495 E CB 0.039 29.732 29.700 -0.012 0.000 0.934 2495 E HN 0.436 nan 8.360 nan 0.000 0.459 2496 D N 4.363 124.746 120.400 -0.028 0.000 2.911 2496 D HA -0.237 4.402 4.640 -0.002 0.000 0.227 2496 D C -0.584 175.680 176.300 -0.061 0.000 1.164 2496 D CA 1.255 55.233 54.000 -0.037 0.000 0.782 2496 D CB -0.913 39.867 40.800 -0.033 0.000 1.094 2496 D HN 0.804 nan 8.370 nan 0.000 0.425 2497 D N -1.067 119.296 120.400 -0.062 0.000 3.041 2497 D HA -0.146 4.492 4.640 -0.002 0.000 0.220 2497 D C -0.087 176.107 176.300 -0.176 0.000 1.157 2497 D CA 1.189 55.130 54.000 -0.098 0.000 0.876 2497 D CB -0.765 39.973 40.800 -0.103 0.000 1.107 2497 D HN 0.428 nan 8.370 nan 0.000 0.422 2498 D N -0.368 119.958 120.400 -0.123 0.000 2.378 2498 D HA 0.022 4.661 4.640 -0.002 0.000 0.238 2498 D C 0.784 177.017 176.300 -0.112 0.000 1.180 2498 D CA 0.284 54.206 54.000 -0.131 0.000 0.895 2498 D CB 0.205 40.987 40.800 -0.031 0.000 1.192 2498 D HN 0.064 nan 8.370 nan 0.000 0.438 2499 Y N -0.160 120.180 120.300 0.067 0.000 2.497 2499 Y HA 0.216 4.764 4.550 -0.002 0.000 0.334 2499 Y C 0.634 176.553 175.900 0.032 0.000 1.199 2499 Y CA -0.147 58.003 58.100 0.084 0.000 1.425 2499 Y CB 0.562 39.114 38.460 0.154 0.000 1.291 2499 Y HN -0.078 nan 8.280 nan 0.000 0.562 2500 V N 3.730 123.769 119.914 0.209 0.000 2.444 2500 V HA 0.217 4.336 4.120 -0.002 0.000 0.294 2500 V C -0.216 175.817 176.094 -0.102 0.000 1.022 2500 V CA -1.287 61.014 62.300 0.002 0.000 0.850 2500 V CB 1.554 33.365 31.823 -0.020 0.000 0.992 2500 V HN 0.718 nan 8.190 nan 0.000 0.426 2501 E N 3.607 123.661 120.200 -0.244 0.000 2.283 2501 E HA 0.455 4.804 4.350 -0.002 0.000 0.278 2501 E C -1.679 174.612 176.600 -0.515 0.000 1.027 2501 E CA -0.420 55.828 56.400 -0.254 0.000 0.843 2501 E CB 0.878 30.476 29.700 -0.171 0.000 1.062 2501 E HN 0.523 nan 8.360 nan 0.000 0.401 2502 F N 5.315 125.222 119.950 -0.072 0.000 2.500 2502 F HA 0.331 4.857 4.527 -0.002 0.000 0.349 2502 F C -2.166 173.593 175.800 -0.067 0.000 1.127 2502 F CA -2.215 55.751 58.000 -0.058 0.000 0.998 2502 F CB 1.687 40.655 39.000 -0.052 0.000 1.237 2502 F HN 0.298 nan 8.300 nan 0.000 0.439 2503 P HA 0.120 nan 4.420 nan 0.000 0.276 2503 P C -0.434 176.897 177.300 0.052 0.000 1.230 2503 P CA -0.155 62.959 63.100 0.022 0.000 0.776 2503 P CB 0.651 32.351 31.700 -0.001 0.000 0.888 2504 I N 5.413 126.003 120.570 0.032 0.000 2.352 2504 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 2504 I C -1.601 174.540 176.117 0.040 0.000 1.036 2504 I CA -2.907 58.414 61.300 0.036 0.000 1.336 2504 I CB 0.071 38.088 38.000 0.027 0.000 1.407 2504 I HN 0.230 nan 8.210 nan 0.000 0.497 2505 P HA 0.131 nan 4.420 nan 0.000 0.267 2505 P C -0.148 177.193 177.300 0.068 0.000 1.200 2505 P CA 0.045 63.181 63.100 0.060 0.000 0.772 2505 P CB 1.328 33.058 31.700 0.051 0.000 0.855 2506 E N 0.033 120.283 120.200 0.085 0.000 2.485 2506 E HA 0.055 4.404 4.350 -0.002 0.000 0.213 2506 E C 0.384 177.036 176.600 0.087 0.000 0.923 2506 E CA 0.023 56.469 56.400 0.078 0.000 1.054 2506 E CB 0.532 30.270 29.700 0.062 0.000 1.077 2506 E HN 0.540 nan 8.360 nan 0.000 0.509 2507 Q N 0.397 120.266 119.800 0.116 0.000 2.297 2507 Q HA 0.565 4.904 4.340 -0.002 0.000 0.268 2507 Q C -0.618 175.454 176.000 0.119 0.000 1.045 2507 Q CA -0.385 55.480 55.803 0.104 0.000 0.861 2507 Q CB 2.411 31.185 28.738 0.060 0.000 1.344 2507 Q HN -0.005 nan 8.270 nan 0.000 0.452 2508 M N 1.035 120.667 119.600 0.053 0.000 2.591 2508 M HA 0.453 4.931 4.480 -0.002 0.000 0.306 2508 M C -0.832 175.305 176.300 -0.272 0.000 1.190 2508 M CA -0.705 54.550 55.300 -0.076 0.000 0.889 2508 M CB 2.533 35.093 32.600 -0.065 0.000 1.728 2508 M HN 0.300 nan 8.290 nan 0.000 0.458 2509 K N 1.943 122.120 120.400 -0.371 0.000 2.270 2509 K HA 0.492 4.811 4.320 -0.002 0.000 0.255 2509 K C -1.696 174.555 176.600 -0.581 0.000 0.936 2509 K CA -0.528 55.564 56.287 -0.326 0.000 0.809 2509 K CB 1.185 33.670 32.500 -0.025 0.000 1.131 2509 K HN 0.772 nan 8.250 nan 0.000 0.427 2510 H N 0.950 120.001 119.070 -0.032 0.000 2.667 2510 H HA 0.350 4.905 4.556 -0.002 0.000 0.353 2510 H C -0.979 174.155 175.328 -0.322 0.000 1.072 2510 H CA -0.794 55.142 56.048 -0.186 0.000 1.214 2510 H CB 2.019 31.777 29.762 -0.006 0.000 1.600 2510 H HN 0.762 nan 8.280 nan 0.000 0.527 2511 S N 1.919 117.303 115.700 -0.527 0.000 2.552 2511 S HA 0.337 4.805 4.470 -0.002 0.000 0.272 2511 S C -1.212 173.147 174.600 -0.401 0.000 1.150 2511 S CA -0.997 56.986 58.200 -0.363 0.000 0.849 2511 S CB 1.599 64.742 63.200 -0.094 0.000 1.113 2511 S HN 0.444 nan 8.310 nan 0.000 0.458 2512 F N 2.492 122.344 119.950 -0.164 0.000 2.438 2512 F HA 0.617 5.143 4.527 -0.002 0.000 0.360 2512 F C 0.411 176.211 175.800 -0.000 0.000 1.118 2512 F CA 0.390 58.418 58.000 0.046 0.000 1.164 2512 F CB 0.007 39.162 39.000 0.259 0.000 1.131 2512 F HN 1.042 nan 8.300 nan 0.000 0.527 2513 A N 3.837 126.487 122.820 -0.283 0.000 2.479 2513 A HA 0.421 4.740 4.320 -0.002 0.000 0.296 2513 A C -0.230 177.178 177.584 -0.294 0.000 1.121 2513 A CA -0.750 51.158 52.037 -0.215 0.000 0.743 2513 A CB 0.765 19.686 19.000 -0.130 0.000 1.323 2513 A HN 0.712 nan 8.150 nan 0.000 0.415 2514 D N 0.155 120.446 120.400 -0.182 0.000 2.755 2514 D HA -0.222 4.417 4.640 -0.002 0.000 0.228 2514 D C 1.106 177.277 176.300 -0.216 0.000 1.172 2514 D CA 2.558 56.467 54.000 -0.152 0.000 0.630 2514 D CB -1.356 39.378 40.800 -0.111 0.000 1.040 2514 D HN 2.034 nan 8.370 nan 0.000 0.418 2515 G N -0.609 107.982 108.800 -0.349 0.000 2.176 2515 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.253 2515 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.253 2515 G C 0.249 174.748 174.900 -0.669 0.000 0.979 2515 G CA 0.700 45.556 45.100 -0.407 0.000 0.641 2515 G HN 0.682 nan 8.290 nan 0.000 0.530 2516 K N -1.002 118.885 120.400 -0.855 0.000 2.532 2516 K HA 0.616 4.935 4.320 -0.002 0.000 0.265 2516 K C -1.456 174.922 176.600 -0.370 0.000 0.948 2516 K CA -1.184 54.782 56.287 -0.535 0.000 0.842 2516 K CB 1.295 33.702 32.500 -0.154 0.000 1.392 2516 K HN 0.072 nan 8.250 nan 0.000 0.436 2517 F N 4.688 124.702 119.950 0.107 0.000 2.405 2517 F HA 0.270 4.797 4.527 -0.001 0.000 0.358 2517 F C -0.366 175.520 175.800 0.143 0.000 1.151 2517 F CA -0.084 58.097 58.000 0.301 0.000 1.161 2517 F CB 0.332 39.587 39.000 0.426 0.000 1.245 2517 F HN 0.260 nan 8.300 nan 0.000 0.545 2518 K N 3.372 123.642 120.400 -0.216 0.000 2.203 2518 K HA 0.708 5.027 4.320 -0.002 0.000 0.251 2518 K C -0.827 175.694 176.600 -0.131 0.000 0.944 2518 K CA -0.995 55.231 56.287 -0.101 0.000 0.829 2518 K CB 1.854 34.303 32.500 -0.084 0.000 1.125 2518 K HN 0.348 nan 8.250 nan 0.000 0.430 2519 S N 0.149 115.873 115.700 0.040 0.000 2.537 2519 S HA 0.814 5.283 4.470 -0.002 0.000 0.301 2519 S C -1.067 173.532 174.600 -0.001 0.000 1.092 2519 S CA -0.748 57.519 58.200 0.112 0.000 1.048 2519 S CB 1.627 65.038 63.200 0.351 0.000 1.053 2519 S HN 0.804 nan 8.310 nan 0.000 0.501 2520 A N 1.363 124.130 122.820 -0.088 0.000 2.612 2520 A HA 0.681 5.000 4.320 -0.002 0.000 0.293 2520 A C -1.158 176.391 177.584 -0.058 0.000 1.075 2520 A CA -0.644 51.358 52.037 -0.057 0.000 0.680 2520 A CB 0.710 19.674 19.000 -0.060 0.000 1.279 2520 A HN 0.572 nan 8.150 nan 0.000 0.411 2521 V N 1.482 121.385 119.914 -0.019 0.000 2.572 2521 V HA 0.233 4.352 4.120 -0.002 0.000 0.291 2521 V C 0.121 176.228 176.094 0.021 0.000 1.039 2521 V CA 0.243 62.550 62.300 0.011 0.000 1.055 2521 V CB 0.435 32.260 31.823 0.004 0.000 0.969 2521 V HN 0.745 nan 8.190 nan 0.000 0.482 2522 F N 4.984 124.903 119.950 -0.051 0.000 2.456 2522 F HA 0.413 4.938 4.527 -0.003 0.000 0.358 2522 F C 0.328 176.128 175.800 -0.000 0.000 1.095 2522 F CA 0.215 58.195 58.000 -0.034 0.000 1.216 2522 F CB 0.537 39.519 39.000 -0.030 0.000 1.125 2522 F HN 0.487 nan 8.300 nan 0.000 0.549 2523 E N 5.479 125.080 120.200 -0.999 0.000 2.218 2523 E HA 0.136 4.484 4.350 -0.002 0.000 0.263 2523 E C -1.205 174.804 176.600 -0.986 0.000 0.879 2523 E CA -0.683 55.295 56.400 -0.702 0.000 0.762 2523 E CB 0.942 30.436 29.700 -0.343 0.000 1.166 2523 E HN 0.863 nan 8.360 nan 0.000 0.415 2524 H N 0.000 118.665 119.070 -0.675 0.000 2.539 2524 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 2524 H CA 0.000 55.861 56.048 -0.312 0.000 1.023 2524 H CB 0.000 29.765 29.762 0.005 0.000 1.292 2524 H HN 0.000 nan 8.280 nan 0.000 0.496