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 3ntk_1_B DATA FIRST_RESID 2346 DATA SEQUENCE AELHNCVVVQ FDGPMSFYVQ MESDVPALEQ MTDKLLDAEQ DLPAFSDLKE DATA SEQUENCE GALCVAQFPE DEVFYRAQIR KVLDDGKCEV HFIDFGNNAV TQQFRQLPEE DATA SEQUENCE LAKPARYSRH CELDASTISK CXXXLLQSFI DTRFSETFQV EILATKGTGT DATA SEQUENCE HVVRLFYQSK NISEKLQEC 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 2346 A HA 0.000 nan 4.320 nan 0.000 0.244 2346 A C 0.000 177.525 177.584 -0.098 0.000 1.274 2346 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 2346 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2347 E N 1.404 121.563 120.200 -0.069 0.000 2.104 2347 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 2347 E C -0.802 175.719 176.600 -0.131 0.000 1.127 2347 E CA -0.177 56.156 56.400 -0.112 0.000 0.897 2347 E CB 0.214 29.878 29.700 -0.059 0.000 1.043 2347 E HN 0.721 nan 8.360 nan 0.000 0.410 2348 L N 2.647 123.735 121.223 -0.225 0.000 2.322 2348 L HA 0.514 4.854 4.340 -0.000 0.000 0.279 2348 L C -0.389 176.341 176.870 -0.233 0.000 1.036 2348 L CA -1.008 53.724 54.840 -0.181 0.000 0.807 2348 L CB 1.705 43.590 42.059 -0.290 0.000 1.226 2348 L HN 0.671 nan 8.230 nan 0.000 0.433 2349 H N 1.406 120.455 119.070 -0.036 0.000 2.489 2349 H HA 0.469 5.025 4.556 0.000 0.000 0.343 2349 H C -0.426 174.926 175.328 0.041 0.000 1.086 2349 H CA -0.798 55.250 56.048 -0.001 0.000 1.198 2349 H CB 0.905 30.667 29.762 0.000 0.000 1.490 2349 H HN 0.410 nan 8.280 nan 0.000 0.504 2350 N N 1.790 120.571 118.700 0.136 0.000 2.530 2350 N HA 0.306 5.046 4.740 -0.000 0.000 0.273 2350 N C -0.325 175.284 175.510 0.166 0.000 1.173 2350 N CA 0.017 53.146 53.050 0.132 0.000 0.967 2350 N CB 0.863 39.398 38.487 0.081 0.000 1.109 2350 N HN 0.733 nan 8.380 nan 0.000 0.453 2351 C N -1.367 118.052 119.300 0.199 0.000 3.295 2351 C HA 0.756 5.216 4.460 -0.000 0.000 0.341 2351 C C -0.683 174.457 174.990 0.250 0.000 1.418 2351 C CA -1.113 58.026 59.018 0.202 0.000 1.240 2351 C CB 0.660 28.522 27.740 0.204 0.000 1.562 2351 C HN 0.493 nan 8.230 nan 0.000 0.457 2352 V N -0.573 119.476 119.914 0.225 0.000 2.680 2352 V HA 0.841 4.961 4.120 -0.000 0.000 0.309 2352 V C -0.416 175.816 176.094 0.230 0.000 1.052 2352 V CA -0.517 61.937 62.300 0.256 0.000 0.908 2352 V CB 1.194 33.136 31.823 0.199 0.000 1.001 2352 V HN 0.958 nan 8.190 nan 0.000 0.431 2353 V N 5.235 125.283 119.914 0.223 0.000 2.408 2353 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 2353 V C 1.217 177.415 176.094 0.172 0.000 1.047 2353 V CA 0.539 62.930 62.300 0.152 0.000 0.937 2353 V CB 1.156 32.927 31.823 -0.086 0.000 0.999 2353 V HN 1.023 nan 8.190 nan 0.000 0.472 2354 V N 1.966 122.003 119.914 0.205 0.000 3.307 2354 V HA 0.313 4.433 4.120 -0.000 0.000 0.253 2354 V C 0.384 176.588 176.094 0.183 0.000 1.149 2354 V CA 0.484 62.894 62.300 0.184 0.000 1.112 2354 V CB 0.189 32.117 31.823 0.174 0.000 0.777 2354 V HN 0.736 nan 8.190 nan 0.000 0.464 2355 Q N -0.006 119.949 119.800 0.258 0.000 2.281 2355 Q HA 0.545 4.885 4.340 -0.000 0.000 0.263 2355 Q C -1.927 174.303 176.000 0.384 0.000 0.989 2355 Q CA -0.460 55.506 55.803 0.271 0.000 0.852 2355 Q CB 2.050 30.921 28.738 0.222 0.000 1.337 2355 Q HN 0.401 nan 8.270 nan 0.000 0.418 2356 F N 4.310 124.327 119.950 0.111 0.000 2.500 2356 F HA 0.475 5.002 4.527 -0.000 0.000 0.349 2356 F C -0.235 175.600 175.800 0.058 0.000 1.127 2356 F CA -0.402 57.629 58.000 0.053 0.000 0.998 2356 F CB 1.429 40.317 39.000 -0.188 0.000 1.237 2356 F HN 0.672 nan 8.300 nan 0.000 0.439 2357 D N 3.331 123.587 120.400 -0.240 0.000 2.392 2357 D HA 0.301 4.941 4.640 -0.000 0.000 0.206 2357 D C 0.842 176.951 176.300 -0.318 0.000 1.046 2357 D CA 0.647 54.560 54.000 -0.145 0.000 0.865 2357 D CB 1.067 41.864 40.800 -0.005 0.000 0.969 2357 D HN 0.650 nan 8.370 nan 0.000 0.509 2358 G N 0.281 108.592 108.800 -0.814 0.000 2.325 2358 G HA2 0.159 4.118 3.960 -0.000 0.000 0.297 2358 G HA3 0.159 4.118 3.960 -0.000 0.000 0.297 2358 G C -2.581 171.897 174.900 -0.703 0.000 1.448 2358 G CA -0.791 43.943 45.100 -0.610 0.000 0.838 2358 G HN -0.353 nan 8.290 nan 0.000 0.579 2359 P HA -0.018 nan 4.420 nan 0.000 0.218 2359 P C 1.625 178.994 177.300 0.116 0.000 1.148 2359 P CA 1.336 64.496 63.100 0.100 0.000 0.822 2359 P CB 0.135 31.922 31.700 0.145 0.000 0.784 2360 M N -2.262 117.345 119.600 0.011 0.000 2.419 2360 M HA 0.157 4.637 4.480 -0.000 0.000 0.252 2360 M C 0.216 176.467 176.300 -0.082 0.000 1.143 2360 M CA 0.318 55.613 55.300 -0.009 0.000 0.985 2360 M CB 0.387 32.982 32.600 -0.009 0.000 1.489 2360 M HN -0.231 nan 8.290 nan 0.000 0.484 2361 S N 1.122 116.760 115.700 -0.104 0.000 2.387 2361 S HA 0.488 4.958 4.470 -0.000 0.000 0.211 2361 S C -1.233 173.274 174.600 -0.156 0.000 1.055 2361 S CA -0.765 57.349 58.200 -0.143 0.000 1.133 2361 S CB 0.219 63.456 63.200 0.060 0.000 1.235 2361 S HN 0.334 nan 8.310 nan 0.000 0.425 2362 F N 1.394 121.028 119.950 -0.527 0.000 2.662 2362 F HA 0.850 5.377 4.527 -0.001 0.000 0.312 2362 F C -2.028 173.555 175.800 -0.362 0.000 1.113 2362 F CA -1.380 56.441 58.000 -0.299 0.000 0.951 2362 F CB 0.711 39.615 39.000 -0.160 0.000 1.344 2362 F HN 0.243 nan 8.300 nan 0.000 0.462 2363 Y N 1.375 121.768 120.300 0.155 0.000 2.446 2363 Y HA 0.692 5.242 4.550 -0.001 0.000 0.345 2363 Y C -0.098 175.886 175.900 0.140 0.000 0.984 2363 Y CA -1.225 56.917 58.100 0.071 0.000 1.058 2363 Y CB 2.119 40.652 38.460 0.121 0.000 1.220 2363 Y HN 0.725 nan 8.280 nan 0.000 0.455 2364 V N -0.113 119.930 119.914 0.215 0.000 3.074 2364 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 2364 V C -1.105 175.080 176.094 0.151 0.000 1.117 2364 V CA -1.070 61.348 62.300 0.197 0.000 1.014 2364 V CB 2.213 34.145 31.823 0.183 0.000 1.057 2364 V HN 0.773 nan 8.190 nan 0.000 0.438 2365 Q N 2.658 122.536 119.800 0.130 0.000 2.327 2365 Q HA 0.555 4.895 4.340 -0.000 0.000 0.270 2365 Q C -0.995 175.066 176.000 0.102 0.000 1.022 2365 Q CA -0.829 55.025 55.803 0.086 0.000 0.773 2365 Q CB 1.998 30.755 28.738 0.031 0.000 1.251 2365 Q HN 0.711 nan 8.270 nan 0.000 0.457 2366 M N 1.992 121.653 119.600 0.101 0.000 2.228 2366 M HA 0.008 4.488 4.480 -0.000 0.000 0.351 2366 M C 1.293 177.644 176.300 0.086 0.000 1.233 2366 M CA 0.489 55.851 55.300 0.104 0.000 1.129 2366 M CB 0.490 33.149 32.600 0.099 0.000 1.604 2366 M HN 0.754 nan 8.290 nan 0.000 0.457 2367 E N 2.041 122.297 120.200 0.094 0.000 2.160 2367 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 2367 E C 1.408 178.039 176.600 0.050 0.000 0.991 2367 E CA 1.894 58.334 56.400 0.068 0.000 0.810 2367 E CB 0.338 30.081 29.700 0.072 0.000 0.742 2367 E HN 0.802 nan 8.360 nan 0.000 0.466 2368 S N 0.060 115.802 115.700 0.071 0.000 2.447 2368 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 2368 S C 1.250 175.872 174.600 0.038 0.000 1.006 2368 S CA 1.176 59.413 58.200 0.061 0.000 0.957 2368 S CB 0.052 63.309 63.200 0.095 0.000 0.773 2368 S HN 0.231 nan 8.310 nan 0.000 0.507 2369 D N 0.862 121.282 120.400 0.034 0.000 2.339 2369 D HA 0.223 4.863 4.640 -0.000 0.000 0.217 2369 D C 1.778 177.985 176.300 -0.155 0.000 1.050 2369 D CA 0.087 54.076 54.000 -0.019 0.000 0.856 2369 D CB 0.225 41.083 40.800 0.096 0.000 0.922 2369 D HN 0.280 nan 8.370 nan 0.000 0.518 2370 V N 1.848 121.713 119.914 -0.083 0.000 2.287 2370 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 2370 V C -0.524 175.496 176.094 -0.124 0.000 1.053 2370 V CA 1.832 64.076 62.300 -0.094 0.000 1.027 2370 V CB -1.311 30.496 31.823 -0.027 0.000 0.646 2370 V HN 0.169 nan 8.190 nan 0.000 0.447 2371 P HA -0.140 nan 4.420 nan 0.000 0.215 2371 P C 1.736 178.951 177.300 -0.142 0.000 1.157 2371 P CA 2.019 65.069 63.100 -0.084 0.000 0.868 2371 P CB -0.180 31.491 31.700 -0.048 0.000 0.788 2372 A N -0.506 122.182 122.820 -0.221 0.000 1.902 2372 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 2372 A C 2.238 179.479 177.584 -0.572 0.000 1.181 2372 A CA 1.306 53.145 52.037 -0.331 0.000 0.623 2372 A CB -1.675 17.120 19.000 -0.340 0.000 0.818 2372 A HN 0.139 nan 8.150 nan 0.000 0.443 2373 L N -0.473 120.305 121.223 -0.742 0.000 2.056 2373 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 2373 L C 2.473 179.233 176.870 -0.183 0.000 1.078 2373 L CA 1.873 56.366 54.840 -0.577 0.000 0.749 2373 L CB -0.475 41.331 42.059 -0.422 0.000 0.901 2373 L HN 0.530 nan 8.230 nan 0.000 0.433 2374 E N -0.632 119.491 120.200 -0.128 0.000 2.110 2374 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 2374 E C 1.991 178.581 176.600 -0.017 0.000 0.988 2374 E CA 1.231 57.612 56.400 -0.032 0.000 0.804 2374 E CB -0.057 29.629 29.700 -0.023 0.000 0.745 2374 E HN 0.574 nan 8.360 nan 0.000 0.458 2375 Q N 0.510 120.284 119.800 -0.044 0.000 2.079 2375 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 2375 Q C 2.216 178.230 176.000 0.023 0.000 0.974 2375 Q CA 1.275 57.072 55.803 -0.010 0.000 0.840 2375 Q CB -0.018 28.711 28.738 -0.015 0.000 0.898 2375 Q HN 0.152 nan 8.270 nan 0.000 0.430 2376 M N 0.160 119.780 119.600 0.032 0.000 2.086 2376 M HA -0.125 4.354 4.480 -0.000 0.000 0.261 2376 M C 1.872 178.235 176.300 0.106 0.000 1.067 2376 M CA 2.124 57.488 55.300 0.107 0.000 1.116 2376 M CB -0.696 32.029 32.600 0.207 0.000 1.348 2376 M HN 0.123 nan 8.290 nan 0.000 0.407 2377 T N 0.580 115.198 114.554 0.106 0.000 2.746 2377 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 2377 T C 1.337 176.072 174.700 0.059 0.000 1.039 2377 T CA 1.777 63.944 62.100 0.112 0.000 1.142 2377 T CB -0.550 68.404 68.868 0.143 0.000 0.866 2377 T HN 0.421 nan 8.240 nan 0.000 0.444 2378 D N 0.913 121.339 120.400 0.043 0.000 2.097 2378 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 2378 D C 2.235 178.548 176.300 0.023 0.000 0.989 2378 D CA 1.009 55.025 54.000 0.026 0.000 0.827 2378 D CB -0.124 40.687 40.800 0.019 0.000 0.966 2378 D HN 0.333 nan 8.370 nan 0.000 0.456 2379 K N -0.192 120.227 120.400 0.032 0.000 2.057 2379 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 2379 K C 1.909 178.523 176.600 0.024 0.000 1.049 2379 K CA 0.564 56.868 56.287 0.029 0.000 0.931 2379 K CB -0.095 32.429 32.500 0.040 0.000 0.714 2379 K HN 0.041 nan 8.250 nan 0.000 0.440 2380 L N 0.702 121.947 121.223 0.036 0.000 2.017 2380 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 2380 L C 2.215 179.082 176.870 -0.004 0.000 1.073 2380 L CA 1.256 56.112 54.840 0.026 0.000 0.745 2380 L CB -0.785 41.306 42.059 0.054 0.000 0.894 2380 L HN 0.142 nan 8.230 nan 0.000 0.432 2381 L N -0.483 120.738 121.223 -0.003 0.000 2.079 2381 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 2381 L C 1.878 178.736 176.870 -0.020 0.000 1.081 2381 L CA 1.802 56.633 54.840 -0.016 0.000 0.752 2381 L CB -0.744 41.309 42.059 -0.011 0.000 0.896 2381 L HN 0.262 nan 8.230 nan 0.000 0.433 2382 D N -0.679 119.713 120.400 -0.012 0.000 2.183 2382 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 2382 D C 2.057 178.344 176.300 -0.023 0.000 0.969 2382 D CA 1.314 55.306 54.000 -0.013 0.000 0.842 2382 D CB -0.024 40.773 40.800 -0.004 0.000 0.957 2382 D HN 0.482 nan 8.370 nan 0.000 0.484 2383 A N 0.102 122.906 122.820 -0.027 0.000 2.095 2383 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 2383 A C 1.867 179.407 177.584 -0.073 0.000 1.162 2383 A CA 0.575 52.589 52.037 -0.037 0.000 0.753 2383 A CB -0.298 18.688 19.000 -0.023 0.000 0.840 2383 A HN 0.152 nan 8.150 nan 0.000 0.468 2384 E N -0.118 120.022 120.200 -0.099 0.000 2.132 2384 E HA -0.422 3.928 4.350 -0.000 0.000 0.218 2384 E C 2.001 178.460 176.600 -0.235 0.000 1.058 2384 E CA 2.231 58.511 56.400 -0.201 0.000 0.882 2384 E CB -0.172 29.419 29.700 -0.182 0.000 0.774 2384 E HN 0.550 nan 8.360 nan 0.000 0.467 2385 Q N 0.414 120.124 119.800 -0.150 0.000 2.226 2385 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 2385 Q C 0.926 176.869 176.000 -0.095 0.000 0.975 2385 Q CA 1.882 57.612 55.803 -0.121 0.000 0.866 2385 Q CB 0.081 28.778 28.738 -0.068 0.000 0.915 2385 Q HN 0.359 nan 8.270 nan 0.000 0.440 2386 D N -0.803 119.550 120.400 -0.078 0.000 2.349 2386 D HA 0.088 4.727 4.640 -0.000 0.000 0.214 2386 D C -0.286 175.985 176.300 -0.049 0.000 1.063 2386 D CA 0.043 54.012 54.000 -0.051 0.000 0.847 2386 D CB 0.270 41.050 40.800 -0.033 0.000 0.933 2386 D HN 0.276 nan 8.370 nan 0.000 0.513 2387 L N 3.401 124.578 121.223 -0.078 0.000 2.360 2387 L HA 0.217 4.557 4.340 -0.000 0.000 0.276 2387 L C -1.778 175.074 176.870 -0.030 0.000 1.121 2387 L CA -1.441 53.366 54.840 -0.054 0.000 0.845 2387 L CB 0.493 42.501 42.059 -0.084 0.000 1.143 2387 L HN -0.205 nan 8.230 nan 0.000 0.452 2388 P HA 0.132 nan 4.420 nan 0.000 0.274 2388 P C -0.649 176.702 177.300 0.083 0.000 1.246 2388 P CA -0.549 62.575 63.100 0.039 0.000 0.795 2388 P CB 0.868 32.595 31.700 0.046 0.000 1.006 2389 A N 1.622 124.498 122.820 0.094 0.000 2.483 2389 A HA 0.239 4.559 4.320 -0.000 0.000 0.238 2389 A C -0.438 177.274 177.584 0.213 0.000 1.070 2389 A CA -0.037 52.091 52.037 0.152 0.000 0.770 2389 A CB -0.661 18.408 19.000 0.116 0.000 1.008 2389 A HN 0.532 nan 8.150 nan 0.000 0.497 2390 F N 2.205 122.231 119.950 0.128 0.000 2.411 2390 F HA 0.500 5.027 4.527 0.000 0.000 0.352 2390 F C 0.781 176.622 175.800 0.068 0.000 1.123 2390 F CA -0.245 57.812 58.000 0.095 0.000 1.044 2390 F CB 1.872 40.949 39.000 0.128 0.000 1.135 2390 F HN 0.355 nan 8.300 nan 0.000 0.461 2391 S N 2.547 117.912 115.700 -0.560 0.000 2.666 2391 S HA 0.071 4.541 4.470 -0.000 0.000 0.239 2391 S C -0.234 173.993 174.600 -0.622 0.000 1.031 2391 S CA -0.195 57.740 58.200 -0.441 0.000 1.015 2391 S CB -0.004 63.075 63.200 -0.201 0.000 0.981 2391 S HN 0.616 nan 8.310 nan 0.000 0.547 2392 D N 2.655 122.410 120.400 -1.074 0.000 2.934 2392 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 2392 D C -0.449 175.520 176.300 -0.550 0.000 1.158 2392 D CA 0.086 53.670 54.000 -0.692 0.000 0.971 2392 D CB -0.358 40.130 40.800 -0.519 0.000 1.123 2392 D HN 0.323 nan 8.370 nan 0.000 0.467 2393 L N 1.592 122.563 121.223 -0.420 0.000 2.530 2393 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 2393 L C 0.634 177.432 176.870 -0.120 0.000 1.141 2393 L CA 0.427 55.122 54.840 -0.242 0.000 0.905 2393 L CB -0.094 41.791 42.059 -0.290 0.000 1.202 2393 L HN 0.068 nan 8.230 nan 0.000 0.473 2394 K N 3.270 123.647 120.400 -0.038 0.000 2.546 2394 K HA 0.206 4.526 4.320 -0.000 0.000 0.264 2394 K C -0.767 175.830 176.600 -0.004 0.000 0.937 2394 K CA -0.804 55.469 56.287 -0.022 0.000 0.833 2394 K CB 2.033 34.526 32.500 -0.011 0.000 1.378 2394 K HN 0.509 nan 8.250 nan 0.000 0.432 2395 E N 1.583 121.773 120.200 -0.016 0.000 2.529 2395 E HA 0.051 4.400 4.350 -0.000 0.000 0.259 2395 E C 0.569 177.163 176.600 -0.011 0.000 0.966 2395 E CA 1.754 58.144 56.400 -0.017 0.000 0.937 2395 E CB 0.103 29.790 29.700 -0.022 0.000 0.923 2395 E HN 0.802 nan 8.360 nan 0.000 0.468 2396 G N 2.573 111.364 108.800 -0.016 0.000 2.241 2396 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 2396 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 2396 G C 0.344 175.239 174.900 -0.009 0.000 0.998 2396 G CA 0.079 45.169 45.100 -0.017 0.000 0.621 2396 G HN 0.972 nan 8.290 nan 0.000 0.519 2397 A N 0.573 123.401 122.820 0.014 0.000 2.498 2397 A HA 0.627 4.947 4.320 -0.000 0.000 0.239 2397 A C 0.568 178.111 177.584 -0.069 0.000 1.068 2397 A CA 0.334 52.389 52.037 0.029 0.000 0.766 2397 A CB 0.242 19.354 19.000 0.186 0.000 1.003 2397 A HN 0.886 nan 8.150 nan 0.000 0.497 2398 L N 1.855 123.001 121.223 -0.127 0.000 2.325 2398 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 2398 L C 0.291 176.934 176.870 -0.378 0.000 1.054 2398 L CA -0.397 54.342 54.840 -0.168 0.000 0.804 2398 L CB 1.220 43.219 42.059 -0.099 0.000 1.200 2398 L HN 1.104 nan 8.230 nan 0.000 0.436 2399 C N 0.302 119.427 119.300 -0.291 0.000 3.260 2399 C HA 0.668 5.127 4.460 -0.000 0.000 0.366 2399 C C -0.925 174.045 174.990 -0.033 0.000 1.537 2399 C CA -0.848 57.955 59.018 -0.360 0.000 1.160 2399 C CB 1.249 28.556 27.740 -0.721 0.000 1.760 2399 C HN 0.404 nan 8.230 nan 0.000 0.432 2400 V N 1.672 121.630 119.914 0.073 0.000 2.417 2400 V HA 0.796 4.916 4.120 -0.000 0.000 0.291 2400 V C 0.488 176.815 176.094 0.389 0.000 1.024 2400 V CA 0.611 63.051 62.300 0.233 0.000 0.861 2400 V CB 1.011 32.938 31.823 0.174 0.000 0.985 2400 V HN 1.473 nan 8.190 nan 0.000 0.436 2401 A N 4.087 127.185 122.820 0.463 0.000 2.454 2401 A HA 0.750 5.070 4.320 -0.000 0.000 0.302 2401 A C -0.729 177.020 177.584 0.275 0.000 1.079 2401 A CA -0.692 51.574 52.037 0.381 0.000 0.731 2401 A CB 1.737 20.929 19.000 0.320 0.000 1.299 2401 A HN 0.730 nan 8.150 nan 0.000 0.413 2402 Q N 0.754 120.455 119.800 -0.164 0.000 2.267 2402 Q HA 0.426 4.766 4.340 -0.000 0.000 0.255 2402 Q C -1.494 174.497 176.000 -0.016 0.000 0.923 2402 Q CA -0.448 55.021 55.803 -0.557 0.000 0.925 2402 Q CB 0.702 28.808 28.738 -1.053 0.000 1.195 2402 Q HN 0.605 nan 8.270 nan 0.000 0.417 2403 F N 7.652 127.480 119.950 -0.202 0.000 2.413 2403 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 2403 F C -2.157 173.563 175.800 -0.133 0.000 1.122 2403 F CA -2.757 55.178 58.000 -0.109 0.000 1.160 2403 F CB 1.156 39.926 39.000 -0.384 0.000 1.146 2403 F HN 0.577 nan 8.300 nan 0.000 0.514 2404 P HA -0.237 nan 4.420 nan 0.000 0.216 2404 P C 1.496 178.498 177.300 -0.497 0.000 1.150 2404 P CA 1.662 64.584 63.100 -0.296 0.000 0.843 2404 P CB 0.142 31.749 31.700 -0.155 0.000 0.787 2405 E N -0.094 119.515 120.200 -0.985 0.000 2.058 2405 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 2405 E C 0.932 177.191 176.600 -0.568 0.000 0.997 2405 E CA 1.738 57.623 56.400 -0.859 0.000 0.801 2405 E CB -0.173 28.783 29.700 -1.240 0.000 0.746 2405 E HN 0.291 nan 8.360 nan 0.000 0.450 2406 D N -1.555 118.501 120.400 -0.575 0.000 2.433 2406 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 2406 D C -0.220 175.953 176.300 -0.211 0.000 1.114 2406 D CA 0.144 53.988 54.000 -0.260 0.000 0.837 2406 D CB -0.036 40.698 40.800 -0.111 0.000 0.984 2406 D HN 0.267 nan 8.370 nan 0.000 0.505 2407 E N -0.840 119.200 120.200 -0.266 0.000 2.971 2407 E HA -0.147 4.203 4.350 -0.000 0.000 0.278 2407 E C -0.629 175.795 176.600 -0.293 0.000 1.009 2407 E CA 0.318 56.562 56.400 -0.260 0.000 0.862 2407 E CB -1.612 27.982 29.700 -0.178 0.000 1.436 2407 E HN 0.214 nan 8.360 nan 0.000 0.434 2408 V N 0.708 120.450 119.914 -0.288 0.000 2.617 2408 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 2408 V C 0.238 175.984 176.094 -0.580 0.000 1.048 2408 V CA -0.213 61.846 62.300 -0.402 0.000 0.964 2408 V CB 0.777 32.274 31.823 -0.544 0.000 1.004 2408 V HN 0.070 nan 8.190 nan 0.000 0.466 2409 F N 3.431 123.134 119.950 -0.412 0.000 2.408 2409 F HA 0.633 5.160 4.527 -0.000 0.000 0.344 2409 F C -0.201 175.359 175.800 -0.401 0.000 1.112 2409 F CA -0.041 57.814 58.000 -0.241 0.000 1.096 2409 F CB 0.954 39.894 39.000 -0.099 0.000 1.129 2409 F HN 0.341 nan 8.300 nan 0.000 0.486 2410 Y N 0.750 121.146 120.300 0.160 0.000 2.609 2410 Y HA 0.512 5.061 4.550 -0.001 0.000 0.342 2410 Y C -0.074 176.001 175.900 0.291 0.000 1.058 2410 Y CA -1.590 56.606 58.100 0.161 0.000 1.055 2410 Y CB 1.379 39.812 38.460 -0.045 0.000 1.292 2410 Y HN 0.307 nan 8.280 nan 0.000 0.476 2411 R N 1.334 122.095 120.500 0.435 0.000 2.537 2411 R HA 0.630 4.970 4.340 -0.000 0.000 0.280 2411 R C -0.716 175.763 176.300 0.298 0.000 1.058 2411 R CA -0.029 56.240 56.100 0.283 0.000 1.057 2411 R CB 0.368 30.784 30.300 0.193 0.000 0.973 2411 R HN 0.721 nan 8.270 nan 0.000 0.438 2412 A N 2.419 125.342 122.820 0.171 0.000 2.572 2412 A HA 0.349 4.669 4.320 -0.000 0.000 0.295 2412 A C -1.444 176.131 177.584 -0.016 0.000 1.072 2412 A CA -0.700 51.365 52.037 0.047 0.000 0.691 2412 A CB 2.162 21.165 19.000 0.006 0.000 1.291 2412 A HN 0.671 nan 8.150 nan 0.000 0.404 2413 Q N 1.202 120.974 119.800 -0.046 0.000 2.340 2413 Q HA 0.632 4.972 4.340 -0.000 0.000 0.268 2413 Q C -1.339 174.641 176.000 -0.033 0.000 1.031 2413 Q CA -0.598 55.187 55.803 -0.030 0.000 0.804 2413 Q CB 1.244 29.980 28.738 -0.004 0.000 1.286 2413 Q HN 0.702 nan 8.270 nan 0.000 0.448 2414 I N 4.265 124.821 120.570 -0.023 0.000 2.533 2414 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 2414 I C 1.182 177.286 176.117 -0.022 0.000 1.109 2414 I CA -0.006 61.286 61.300 -0.013 0.000 1.412 2414 I CB 0.539 38.529 38.000 -0.017 0.000 1.396 2414 I HN 0.641 nan 8.210 nan 0.000 0.543 2415 R N 4.812 125.298 120.500 -0.023 0.000 2.167 2415 R HA 0.269 4.609 4.340 -0.000 0.000 0.201 2415 R C -0.042 176.243 176.300 -0.024 0.000 1.024 2415 R CA 0.563 56.642 56.100 -0.034 0.000 1.053 2415 R CB 0.356 30.630 30.300 -0.044 0.000 0.987 2415 R HN 0.546 nan 8.270 nan 0.000 0.493 2416 K N 0.650 121.044 120.400 -0.009 0.000 2.501 2416 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 2416 K C -1.264 175.340 176.600 0.007 0.000 0.934 2416 K CA -0.570 55.715 56.287 -0.003 0.000 0.797 2416 K CB 3.427 35.929 32.500 0.002 0.000 1.270 2416 K HN -0.257 nan 8.250 nan 0.000 0.431 2417 V N 4.832 124.745 119.914 -0.002 0.000 2.370 2417 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 2417 V C 0.107 176.208 176.094 0.011 0.000 1.029 2417 V CA -0.545 61.753 62.300 -0.003 0.000 0.870 2417 V CB 0.708 32.516 31.823 -0.025 0.000 0.984 2417 V HN 0.601 nan 8.190 nan 0.000 0.451 2418 L N 3.344 124.586 121.223 0.031 0.000 2.693 2418 L HA 0.657 4.997 4.340 -0.000 0.000 0.253 2418 L C -0.006 176.883 176.870 0.033 0.000 1.155 2418 L CA -1.032 53.829 54.840 0.034 0.000 1.026 2418 L CB 1.006 43.094 42.059 0.048 0.000 1.817 2418 L HN 0.714 nan 8.230 nan 0.000 0.556 2419 D N -2.712 117.709 120.400 0.035 0.000 2.387 2419 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 2419 D C -0.674 175.652 176.300 0.044 0.000 1.081 2419 D CA -0.494 53.525 54.000 0.031 0.000 0.994 2419 D CB 0.641 41.455 40.800 0.023 0.000 1.127 2419 D HN 0.495 nan 8.370 nan 0.000 0.513 2420 D N -0.613 119.811 120.400 0.039 0.000 2.772 2420 D HA -0.154 4.486 4.640 -0.000 0.000 0.233 2420 D C 1.066 177.409 176.300 0.072 0.000 1.143 2420 D CA 1.197 55.225 54.000 0.047 0.000 0.700 2420 D CB -1.383 39.442 40.800 0.042 0.000 1.076 2420 D HN 1.046 nan 8.370 nan 0.000 0.430 2421 G N -0.144 108.703 108.800 0.078 0.000 2.168 2421 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.257 2421 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.257 2421 G C 0.312 175.341 174.900 0.214 0.000 0.997 2421 G CA 1.063 46.238 45.100 0.125 0.000 0.708 2421 G HN 0.485 nan 8.290 nan 0.000 0.520 2422 K N -0.882 119.617 120.400 0.164 0.000 2.098 2422 K HA 0.684 5.003 4.320 -0.000 0.000 0.261 2422 K C -0.106 176.622 176.600 0.212 0.000 0.987 2422 K CA -0.357 56.053 56.287 0.203 0.000 0.916 2422 K CB 1.531 34.104 32.500 0.120 0.000 1.039 2422 K HN 0.181 nan 8.250 nan 0.000 0.455 2423 C N 0.803 120.285 119.300 0.303 0.000 2.985 2423 C HA 0.238 4.698 4.460 -0.000 0.000 0.314 2423 C C -0.712 174.389 174.990 0.186 0.000 1.215 2423 C CA -0.872 58.281 59.018 0.224 0.000 1.414 2423 C CB 1.705 29.584 27.740 0.232 0.000 1.842 2423 C HN 0.863 nan 8.230 nan 0.000 0.477 2424 E N 1.554 121.809 120.200 0.092 0.000 2.200 2424 E HA 0.613 4.963 4.350 -0.000 0.000 0.283 2424 E C -0.541 176.062 176.600 0.005 0.000 1.015 2424 E CA -0.245 56.182 56.400 0.044 0.000 0.819 2424 E CB 1.023 30.735 29.700 0.020 0.000 1.081 2424 E HN 0.633 nan 8.360 nan 0.000 0.397 2425 V N 1.832 121.697 119.914 -0.082 0.000 2.960 2425 V HA 0.527 4.646 4.120 -0.000 0.000 0.315 2425 V C -1.027 174.845 176.094 -0.371 0.000 1.087 2425 V CA -0.952 61.227 62.300 -0.201 0.000 0.982 2425 V CB 1.625 33.295 31.823 -0.256 0.000 1.039 2425 V HN 0.794 nan 8.190 nan 0.000 0.437 2426 H N 2.295 121.111 119.070 -0.423 0.000 2.511 2426 H HA 0.623 5.179 4.556 -0.000 0.000 0.328 2426 H C -1.358 173.703 175.328 -0.444 0.000 1.044 2426 H CA -1.077 54.728 56.048 -0.405 0.000 1.212 2426 H CB 1.212 30.834 29.762 -0.234 0.000 1.428 2426 H HN 0.601 nan 8.280 nan 0.000 0.483 2427 F N 7.273 126.861 119.950 -0.604 0.000 2.464 2427 F HA 0.097 4.623 4.527 -0.000 0.000 0.353 2427 F C 1.718 177.188 175.800 -0.550 0.000 1.191 2427 F CA -0.486 57.248 58.000 -0.442 0.000 1.147 2427 F CB -0.107 38.599 39.000 -0.490 0.000 1.294 2427 F HN 0.677 nan 8.300 nan 0.000 0.583 2428 I N -1.498 118.970 120.570 -0.170 0.000 2.530 2428 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 2428 I C 0.978 177.050 176.117 -0.074 0.000 1.179 2428 I CA 1.577 62.817 61.300 -0.101 0.000 1.440 2428 I CB -0.086 37.919 38.000 0.008 0.000 1.087 2428 I HN 0.309 nan 8.210 nan 0.000 0.440 2429 D N 0.177 120.562 120.400 -0.026 0.000 2.360 2429 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 2429 D C 1.128 177.084 176.300 -0.572 0.000 1.047 2429 D CA 0.788 54.685 54.000 -0.171 0.000 0.854 2429 D CB 0.356 41.118 40.800 -0.062 0.000 0.936 2429 D HN 0.501 nan 8.370 nan 0.000 0.514 2430 F N -0.690 119.166 119.950 -0.157 0.000 2.817 2430 F HA 0.257 4.783 4.527 -0.000 0.000 0.333 2430 F C 1.805 177.437 175.800 -0.281 0.000 1.085 2430 F CA 0.013 57.885 58.000 -0.213 0.000 1.170 2430 F CB 0.943 39.713 39.000 -0.384 0.000 1.066 2430 F HN -0.025 nan 8.300 nan 0.000 0.564 2431 G N 1.248 109.838 108.800 -0.349 0.000 2.184 2431 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 2431 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 2431 G C 0.087 174.619 174.900 -0.613 0.000 0.975 2431 G CA 0.477 45.132 45.100 -0.742 0.000 0.642 2431 G HN 0.443 nan 8.290 nan 0.000 0.536 2432 N N 0.281 118.750 118.700 -0.386 0.000 2.477 2432 N HA 0.426 5.165 4.740 -0.000 0.000 0.284 2432 N C -0.623 174.774 175.510 -0.189 0.000 1.182 2432 N CA -0.639 52.278 53.050 -0.222 0.000 0.949 2432 N CB 0.878 39.235 38.487 -0.216 0.000 1.204 2432 N HN 0.373 nan 8.380 nan 0.000 0.526 2433 N N -1.191 117.463 118.700 -0.076 0.000 2.384 2433 N HA 0.691 5.430 4.740 -0.000 0.000 0.301 2433 N C -1.268 174.235 175.510 -0.012 0.000 1.133 2433 N CA -0.750 52.251 53.050 -0.081 0.000 0.853 2433 N CB 1.883 40.369 38.487 -0.002 0.000 1.241 2433 N HN 0.796 nan 8.380 nan 0.000 0.502 2434 A N 0.875 123.680 122.820 -0.025 0.000 2.605 2434 A HA 0.424 4.744 4.320 -0.000 0.000 0.294 2434 A C -1.253 176.387 177.584 0.094 0.000 1.062 2434 A CA -0.510 51.621 52.037 0.157 0.000 0.682 2434 A CB 0.944 20.242 19.000 0.496 0.000 1.278 2434 A HN 0.332 nan 8.150 nan 0.000 0.410 2435 V N 1.162 121.147 119.914 0.119 0.000 2.509 2435 V HA 0.794 4.914 4.120 -0.000 0.000 0.284 2435 V C 0.567 176.718 176.094 0.096 0.000 1.047 2435 V CA 0.337 62.694 62.300 0.095 0.000 0.952 2435 V CB 1.371 33.240 31.823 0.078 0.000 0.988 2435 V HN 1.163 nan 8.190 nan 0.000 0.469 2436 T N 3.026 117.626 114.554 0.076 0.000 2.792 2436 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 2436 T C -0.261 174.376 174.700 -0.106 0.000 1.310 2436 T CA -0.370 61.708 62.100 -0.036 0.000 1.007 2436 T CB 2.196 71.007 68.868 -0.096 0.000 1.335 2436 T HN 0.659 nan 8.240 nan 0.000 0.504 2437 Q N 0.028 119.698 119.800 -0.216 0.000 2.164 2437 Q HA 0.250 4.590 4.340 -0.000 0.000 0.226 2437 Q C -0.467 175.336 176.000 -0.328 0.000 0.813 2437 Q CA -0.240 55.488 55.803 -0.125 0.000 0.978 2437 Q CB 0.972 29.723 28.738 0.021 0.000 1.149 2437 Q HN 0.365 nan 8.270 nan 0.000 0.489 2438 Q N 0.641 120.108 119.800 -0.555 0.000 2.400 2438 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 2438 Q C -1.093 174.668 176.000 -0.400 0.000 1.008 2438 Q CA 0.183 55.814 55.803 -0.286 0.000 0.841 2438 Q CB 0.556 29.251 28.738 -0.072 0.000 1.220 2438 Q HN 0.082 nan 8.270 nan 0.000 0.474 2439 F N 1.090 121.213 119.950 0.289 0.000 2.532 2439 F HA 0.607 5.133 4.527 -0.000 0.000 0.321 2439 F C 0.552 176.529 175.800 0.295 0.000 1.089 2439 F CA -0.871 57.320 58.000 0.318 0.000 0.926 2439 F CB 1.961 41.183 39.000 0.369 0.000 1.168 2439 F HN 0.114 nan 8.300 nan 0.000 0.459 2440 R N 0.899 121.642 120.500 0.406 0.000 2.837 2440 R HA 0.397 4.737 4.340 -0.000 0.000 0.271 2440 R C -1.127 175.282 176.300 0.180 0.000 0.993 2440 R CA -1.303 54.937 56.100 0.234 0.000 0.931 2440 R CB 2.285 32.598 30.300 0.022 0.000 1.206 2440 R HN 0.652 nan 8.270 nan 0.000 0.474 2441 Q N 1.247 121.144 119.800 0.163 0.000 2.337 2441 Q HA 0.114 4.454 4.340 -0.000 0.000 0.270 2441 Q C -0.688 175.321 176.000 0.016 0.000 1.002 2441 Q CA -0.141 55.724 55.803 0.103 0.000 0.888 2441 Q CB 0.836 29.668 28.738 0.155 0.000 1.222 2441 Q HN 0.170 nan 8.270 nan 0.000 0.400 2442 L N 5.513 126.712 121.223 -0.041 0.000 2.257 2442 L HA 0.392 4.732 4.340 -0.000 0.000 0.290 2442 L C -2.420 174.448 176.870 -0.003 0.000 1.044 2442 L CA -1.798 53.028 54.840 -0.023 0.000 0.810 2442 L CB 0.826 42.854 42.059 -0.052 0.000 1.193 2442 L HN 0.391 nan 8.230 nan 0.000 0.425 2443 P HA 0.085 nan 4.420 nan 0.000 0.266 2443 P C 0.157 177.465 177.300 0.014 0.000 1.195 2443 P CA -0.040 63.069 63.100 0.016 0.000 0.768 2443 P CB 0.698 32.407 31.700 0.016 0.000 0.838 2444 E N 1.512 121.721 120.200 0.015 0.000 2.130 2444 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 2444 E C 1.604 178.212 176.600 0.013 0.000 0.998 2444 E CA 1.460 57.867 56.400 0.012 0.000 0.806 2444 E CB -0.314 29.394 29.700 0.014 0.000 0.738 2444 E HN 0.476 nan 8.360 nan 0.000 0.459 2445 E N -0.070 120.140 120.200 0.017 0.000 2.153 2445 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 2445 E C 1.905 178.522 176.600 0.029 0.000 0.988 2445 E CA 0.705 57.118 56.400 0.022 0.000 0.811 2445 E CB -0.080 29.633 29.700 0.023 0.000 0.746 2445 E HN 0.365 nan 8.360 nan 0.000 0.466 2446 L N -0.329 120.912 121.223 0.030 0.000 2.558 2446 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 2446 L C 1.965 178.854 176.870 0.032 0.000 1.128 2446 L CA 0.338 55.203 54.840 0.042 0.000 0.868 2446 L CB -0.085 42.003 42.059 0.047 0.000 1.006 2446 L HN -0.020 nan 8.230 nan 0.000 0.454 2447 A N -0.274 122.553 122.820 0.013 0.000 2.195 2447 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 2447 A C 2.177 179.753 177.584 -0.014 0.000 1.165 2447 A CA 0.277 52.311 52.037 -0.005 0.000 0.806 2447 A CB 0.040 19.033 19.000 -0.012 0.000 0.847 2447 A HN 0.196 nan 8.150 nan 0.000 0.482 2448 K N 0.224 120.622 120.400 -0.002 0.000 2.057 2448 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 2448 K C -1.552 175.034 176.600 -0.022 0.000 1.050 2448 K CA 0.601 56.884 56.287 -0.006 0.000 0.935 2448 K CB -1.196 31.309 32.500 0.008 0.000 0.715 2448 K HN 0.346 nan 8.250 nan 0.000 0.439 2449 P HA -0.010 nan 4.420 nan 0.000 0.268 2449 P C -0.941 176.235 177.300 -0.208 0.000 1.205 2449 P CA 0.068 63.134 63.100 -0.056 0.000 0.771 2449 P CB 0.918 32.648 31.700 0.050 0.000 0.858 2450 A N 3.435 126.093 122.820 -0.270 0.000 2.386 2450 A HA 0.225 4.545 4.320 -0.000 0.000 0.246 2450 A C 0.507 177.741 177.584 -0.582 0.000 1.089 2450 A CA -0.404 51.447 52.037 -0.311 0.000 0.790 2450 A CB 0.006 18.883 19.000 -0.205 0.000 1.042 2450 A HN 0.687 nan 8.150 nan 0.000 0.497 2451 R N -0.202 120.084 120.500 -0.357 0.000 2.623 2451 R HA 0.104 4.443 4.340 -0.000 0.000 0.271 2451 R C -0.993 175.072 176.300 -0.391 0.000 1.043 2451 R CA 0.389 56.299 56.100 -0.316 0.000 1.083 2451 R CB 0.012 30.249 30.300 -0.106 0.000 0.974 2451 R HN 0.647 nan 8.270 nan 0.000 0.436 2452 Y N 0.495 120.768 120.300 -0.044 0.000 2.457 2452 Y HA 0.097 4.648 4.550 0.000 0.000 0.263 2452 Y C 0.656 176.504 175.900 -0.085 0.000 1.164 2452 Y CA -0.113 57.944 58.100 -0.071 0.000 1.274 2452 Y CB 0.334 38.727 38.460 -0.112 0.000 1.097 2452 Y HN 0.702 nan 8.280 nan 0.000 0.523 2453 S N 0.519 116.244 115.700 0.042 0.000 2.501 2453 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 2453 S C -0.503 174.193 174.600 0.161 0.000 1.096 2453 S CA -0.959 57.289 58.200 0.080 0.000 1.063 2453 S CB 2.038 65.257 63.200 0.032 0.000 1.042 2453 S HN 0.211 nan 8.310 nan 0.000 0.494 2454 R N 1.206 121.811 120.500 0.175 0.000 2.494 2454 R HA 0.351 4.691 4.340 -0.000 0.000 0.305 2454 R C -1.045 175.255 176.300 0.000 0.000 0.959 2454 R CA -0.780 55.375 56.100 0.092 0.000 0.864 2454 R CB 1.141 31.479 30.300 0.064 0.000 1.159 2454 R HN 0.820 nan 8.270 nan 0.000 0.446 2455 H N 1.488 120.412 119.070 -0.242 0.000 2.722 2455 H HA 0.248 4.804 4.556 -0.000 0.000 0.328 2455 H C -0.784 174.201 175.328 -0.571 0.000 1.067 2455 H CA 0.029 55.675 56.048 -0.670 0.000 1.447 2455 H CB 0.573 29.986 29.762 -0.582 0.000 1.469 2455 H HN 0.534 nan 8.280 nan 0.000 0.544 2456 C N 4.346 122.842 119.300 -1.340 0.000 2.971 2456 C HA 0.544 5.004 4.460 -0.000 0.000 0.310 2456 C C -0.791 173.456 174.990 -1.238 0.000 1.285 2456 C CA -0.806 57.511 59.018 -1.169 0.000 1.593 2456 C CB 1.523 28.461 27.740 -1.337 0.000 2.076 2456 C HN 0.988 nan 8.230 nan 0.000 0.472 2457 E N 0.899 120.734 120.200 -0.609 0.000 2.343 2457 E HA 0.657 5.007 4.350 -0.000 0.000 0.278 2457 E C -1.679 174.938 176.600 0.029 0.000 0.910 2457 E CA -0.687 55.581 56.400 -0.219 0.000 0.757 2457 E CB 0.931 30.529 29.700 -0.170 0.000 1.218 2457 E HN 0.550 nan 8.360 nan 0.000 0.435 2458 L N 1.748 123.088 121.223 0.195 0.000 2.452 2458 L HA 0.360 4.699 4.340 -0.000 0.000 0.267 2458 L C 0.751 177.658 176.870 0.062 0.000 1.188 2458 L CA 0.590 55.523 54.840 0.155 0.000 0.821 2458 L CB 0.350 42.489 42.059 0.133 0.000 1.102 2458 L HN 0.896 nan 8.230 nan 0.000 0.470 2459 D N 1.248 121.675 120.400 0.045 0.000 2.414 2459 D HA 0.390 5.029 4.640 -0.000 0.000 0.242 2459 D C 1.052 177.358 176.300 0.010 0.000 1.129 2459 D CA 0.230 54.244 54.000 0.024 0.000 0.885 2459 D CB 1.198 42.013 40.800 0.025 0.000 1.198 2459 D HN 0.799 nan 8.370 nan 0.000 0.437 2460 A N 0.875 123.699 122.820 0.007 0.000 1.948 2460 A HA 0.101 4.421 4.320 -0.000 0.000 0.220 2460 A C 2.790 180.371 177.584 -0.005 0.000 1.177 2460 A CA 3.068 55.106 52.037 0.001 0.000 0.636 2460 A CB -1.152 17.849 19.000 0.002 0.000 0.815 2460 A HN 1.344 nan 8.150 nan 0.000 0.449 2461 S N -0.824 114.873 115.700 -0.005 0.000 2.365 2461 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 2461 S C 2.047 176.632 174.600 -0.026 0.000 1.039 2461 S CA 2.426 60.619 58.200 -0.011 0.000 1.033 2461 S CB -1.036 62.160 63.200 -0.007 0.000 0.887 2461 S HN 0.521 nan 8.310 nan 0.000 0.447 2462 T N 1.749 116.282 114.554 -0.034 0.000 2.737 2462 T HA 0.065 4.415 4.350 -0.000 0.000 0.265 2462 T C 1.803 176.469 174.700 -0.057 0.000 1.038 2462 T CA 1.218 63.281 62.100 -0.062 0.000 1.144 2462 T CB -0.375 68.446 68.868 -0.079 0.000 0.866 2462 T HN 0.499 nan 8.240 nan 0.000 0.434 2463 I N 2.112 122.662 120.570 -0.033 0.000 2.335 2463 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 2463 I C 2.745 178.849 176.117 -0.021 0.000 1.129 2463 I CA 1.379 62.666 61.300 -0.023 0.000 1.402 2463 I CB -0.448 37.551 38.000 -0.002 0.000 1.069 2463 I HN 0.350 nan 8.210 nan 0.000 0.424 2464 S N 0.229 115.917 115.700 -0.020 0.000 2.395 2464 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 2464 S C 1.974 176.562 174.600 -0.021 0.000 1.027 2464 S CA 0.457 58.648 58.200 -0.016 0.000 0.965 2464 S CB -0.234 62.959 63.200 -0.012 0.000 0.812 2464 S HN 0.354 nan 8.310 nan 0.000 0.482 2465 K N 0.188 120.570 120.400 -0.031 0.000 2.365 2465 K HA 0.143 4.462 4.320 -0.000 0.000 0.199 2465 K C 0.436 177.012 176.600 -0.041 0.000 1.045 2465 K CA 0.243 56.510 56.287 -0.035 0.000 0.962 2465 K CB -0.240 32.234 32.500 -0.043 0.000 0.759 2465 K HN 0.431 nan 8.250 nan 0.000 0.469 2471 L N 1.536 122.830 121.223 0.119 0.000 2.450 2471 L HA -0.165 4.175 4.340 -0.000 0.000 0.225 2471 L C 1.972 179.046 176.870 0.339 0.000 1.145 2471 L CA 2.163 57.120 54.840 0.194 0.000 0.801 2471 L CB -0.597 41.506 42.059 0.073 0.000 0.924 2471 L HN 0.755 nan 8.230 nan 0.000 0.447 2472 Q N 0.382 120.316 119.800 0.223 0.000 2.234 2472 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 2472 Q C 1.122 177.307 176.000 0.307 0.000 0.980 2472 Q CA 1.480 57.413 55.803 0.217 0.000 0.869 2472 Q CB -0.086 28.724 28.738 0.120 0.000 0.912 2472 Q HN 0.724 nan 8.270 nan 0.000 0.436 2473 S N -1.414 114.436 115.700 0.251 0.000 2.701 2473 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 2473 S C 0.507 175.100 174.600 -0.011 0.000 0.948 2473 S CA -0.374 57.908 58.200 0.136 0.000 1.129 2473 S CB -1.317 61.941 63.200 0.096 0.000 1.352 2473 S HN 0.378 nan 8.310 nan 0.000 0.446 2474 F N 1.185 121.066 119.950 -0.115 0.000 2.293 2474 F HA 0.406 4.933 4.527 -0.001 0.000 0.300 2474 F C 0.572 176.246 175.800 -0.211 0.000 1.086 2474 F CA -0.162 57.751 58.000 -0.145 0.000 1.375 2474 F CB -0.486 38.411 39.000 -0.173 0.000 1.045 2474 F HN 0.234 nan 8.300 nan 0.000 0.516 2475 I N 3.721 123.521 120.570 -1.283 0.000 2.460 2475 I HA 0.047 4.217 4.170 -0.000 0.000 0.297 2475 I C -0.464 175.477 176.117 -0.294 0.000 1.139 2475 I CA -0.023 60.712 61.300 -0.941 0.000 1.340 2475 I CB -0.761 36.453 38.000 -1.311 0.000 1.444 2475 I HN 0.341 nan 8.210 nan 0.000 0.557 2476 D N 2.213 122.624 120.400 0.018 0.000 2.808 2476 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 2476 D C 1.128 177.472 176.300 0.072 0.000 1.151 2476 D CA -0.352 53.670 54.000 0.036 0.000 1.089 2476 D CB -0.025 40.801 40.800 0.044 0.000 1.295 2476 D HN 0.278 nan 8.370 nan 0.000 0.631 2477 T N -2.848 111.723 114.554 0.028 0.000 3.155 2477 T HA 0.003 4.353 4.350 -0.000 0.000 0.264 2477 T C 1.319 175.989 174.700 -0.050 0.000 1.160 2477 T CA 0.491 62.594 62.100 0.006 0.000 1.075 2477 T CB -0.365 68.502 68.868 -0.002 0.000 0.921 2477 T HN 0.267 nan 8.240 nan 0.000 0.533 2478 R N -0.431 119.999 120.500 -0.117 0.000 2.236 2478 R HA 0.242 4.581 4.340 -0.000 0.000 0.208 2478 R C -0.435 175.478 176.300 -0.645 0.000 1.036 2478 R CA 0.498 56.364 56.100 -0.391 0.000 1.001 2478 R CB 0.037 29.981 30.300 -0.593 0.000 0.896 2478 R HN 0.428 nan 8.270 nan 0.000 0.464 2479 F N -0.413 119.433 119.950 -0.174 0.000 2.532 2479 F HA 0.256 4.783 4.527 -0.001 0.000 0.321 2479 F C 0.766 176.503 175.800 -0.105 0.000 1.089 2479 F CA -1.149 56.644 58.000 -0.345 0.000 0.926 2479 F CB 1.523 40.227 39.000 -0.493 0.000 1.168 2479 F HN -0.150 nan 8.300 nan 0.000 0.459 2480 S N 0.313 116.133 115.700 0.200 0.000 2.632 2480 S HA 0.203 4.673 4.470 -0.000 0.000 0.267 2480 S C 0.827 175.569 174.600 0.237 0.000 1.193 2480 S CA -0.208 58.110 58.200 0.197 0.000 1.003 2480 S CB 0.722 64.038 63.200 0.194 0.000 1.073 2480 S HN 0.816 nan 8.310 nan 0.000 0.553 2481 E N -0.838 119.502 120.200 0.233 0.000 2.478 2481 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 2481 E C -0.348 176.499 176.600 0.412 0.000 1.045 2481 E CA 0.188 56.781 56.400 0.321 0.000 0.868 2481 E CB -0.369 29.463 29.700 0.220 0.000 0.885 2481 E HN 0.489 nan 8.360 nan 0.000 0.505 2482 T N 1.657 116.369 114.554 0.263 0.000 2.727 2482 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 2482 T C -0.939 173.849 174.700 0.147 0.000 0.915 2482 T CA -0.075 62.155 62.100 0.218 0.000 1.066 2482 T CB -0.080 68.846 68.868 0.097 0.000 0.891 2482 T HN 0.031 nan 8.240 nan 0.000 0.516 2483 F N 1.018 121.113 119.950 0.242 0.000 2.740 2483 F HA 0.583 5.110 4.527 -0.000 0.000 0.357 2483 F C 0.402 176.331 175.800 0.215 0.000 1.141 2483 F CA -1.144 57.025 58.000 0.281 0.000 1.044 2483 F CB 1.698 40.856 39.000 0.263 0.000 1.430 2483 F HN 0.266 nan 8.300 nan 0.000 0.518 2484 Q N 0.721 120.813 119.800 0.486 0.000 2.389 2484 Q HA 0.712 5.052 4.340 -0.000 0.000 0.277 2484 Q C -1.702 174.534 176.000 0.393 0.000 1.082 2484 Q CA -1.107 54.889 55.803 0.322 0.000 0.810 2484 Q CB 3.390 32.228 28.738 0.167 0.000 1.374 2484 Q HN 0.498 nan 8.270 nan 0.000 0.422 2485 V N -1.818 118.273 119.914 0.296 0.000 2.876 2485 V HA 0.613 4.732 4.120 -0.000 0.000 0.312 2485 V C -0.859 175.374 176.094 0.232 0.000 1.085 2485 V CA -0.894 61.587 62.300 0.303 0.000 0.945 2485 V CB 2.000 33.949 31.823 0.210 0.000 1.017 2485 V HN 0.842 nan 8.190 nan 0.000 0.428 2486 E N 3.041 123.393 120.200 0.253 0.000 2.113 2486 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 2486 E C -1.081 175.579 176.600 0.101 0.000 0.924 2486 E CA -0.786 55.721 56.400 0.177 0.000 0.764 2486 E CB 1.540 31.380 29.700 0.232 0.000 1.104 2486 E HN 0.791 nan 8.360 nan 0.000 0.406 2487 I N 6.762 127.333 120.570 0.002 0.000 2.322 2487 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 2487 I C 1.125 177.224 176.117 -0.029 0.000 1.060 2487 I CA -0.104 61.127 61.300 -0.115 0.000 1.309 2487 I CB 0.762 38.541 38.000 -0.368 0.000 1.415 2487 I HN 0.631 nan 8.210 nan 0.000 0.492 2488 L N 6.188 127.413 121.223 0.004 0.000 2.307 2488 L HA 0.336 4.676 4.340 -0.000 0.000 0.211 2488 L C 0.894 177.775 176.870 0.018 0.000 1.099 2488 L CA 0.300 55.154 54.840 0.024 0.000 0.816 2488 L CB -0.163 41.919 42.059 0.037 0.000 0.952 2488 L HN 0.772 nan 8.230 nan 0.000 0.455 2489 A N -1.193 121.639 122.820 0.021 0.000 2.567 2489 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 2489 A C -0.953 176.683 177.584 0.086 0.000 1.048 2489 A CA -0.449 51.611 52.037 0.038 0.000 0.661 2489 A CB 0.947 19.963 19.000 0.026 0.000 1.288 2489 A HN -0.133 nan 8.150 nan 0.000 0.424 2490 T N 2.223 116.829 114.554 0.088 0.000 2.815 2490 T HA 0.410 4.759 4.350 -0.000 0.000 0.289 2490 T C -0.109 174.599 174.700 0.014 0.000 1.000 2490 T CA -0.428 61.729 62.100 0.094 0.000 0.958 2490 T CB 0.867 69.803 68.868 0.113 0.000 0.944 2490 T HN 0.611 nan 8.240 nan 0.000 0.442 2491 K N 1.256 121.646 120.400 -0.015 0.000 2.149 2491 K HA 0.313 4.633 4.320 -0.000 0.000 0.245 2491 K C 1.737 178.316 176.600 -0.036 0.000 1.024 2491 K CA -0.356 55.916 56.287 -0.025 0.000 0.899 2491 K CB 0.346 32.828 32.500 -0.030 0.000 1.038 2491 K HN 0.665 nan 8.250 nan 0.000 0.496 2492 G N 0.111 108.893 108.800 -0.031 0.000 2.479 2492 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.220 2492 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.220 2492 G C 1.313 176.185 174.900 -0.047 0.000 1.115 2492 G CA 1.447 46.526 45.100 -0.034 0.000 0.757 2492 G HN 0.734 nan 8.290 nan 0.000 0.560 2493 T N -3.367 111.154 114.554 -0.056 0.000 3.081 2493 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 2493 T C 1.907 176.553 174.700 -0.089 0.000 1.113 2493 T CA 0.942 62.999 62.100 -0.071 0.000 1.082 2493 T CB 0.232 69.055 68.868 -0.075 0.000 0.939 2493 T HN 1.237 nan 8.240 nan 0.000 0.506 2494 G N 0.667 109.408 108.800 -0.099 0.000 2.213 2494 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 2494 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 2494 G C 0.245 175.006 174.900 -0.231 0.000 0.992 2494 G CA -0.069 44.940 45.100 -0.152 0.000 0.632 2494 G HN 0.675 nan 8.290 nan 0.000 0.511 2495 T N 3.159 117.628 114.554 -0.142 0.000 2.888 2495 T HA 0.414 4.764 4.350 -0.000 0.000 0.301 2495 T C 0.039 174.637 174.700 -0.171 0.000 1.001 2495 T CA 0.141 62.158 62.100 -0.137 0.000 1.147 2495 T CB 0.481 69.351 68.868 0.004 0.000 0.931 2495 T HN 0.289 nan 8.240 nan 0.000 0.541 2496 H N 1.931 120.896 119.070 -0.175 0.000 2.527 2496 H HA 0.331 4.887 4.556 -0.000 0.000 0.321 2496 H C -0.178 175.046 175.328 -0.173 0.000 1.087 2496 H CA -0.591 55.363 56.048 -0.156 0.000 1.337 2496 H CB 0.830 30.492 29.762 -0.166 0.000 1.440 2496 H HN 0.251 nan 8.280 nan 0.000 0.490 2497 V N 5.465 125.398 119.914 0.033 0.000 2.406 2497 V HA 0.229 4.348 4.120 -0.000 0.000 0.272 2497 V C 0.486 176.589 176.094 0.015 0.000 1.043 2497 V CA -0.374 61.923 62.300 -0.004 0.000 0.915 2497 V CB 1.035 32.861 31.823 0.007 0.000 0.988 2497 V HN 0.591 nan 8.190 nan 0.000 0.466 2498 V N 3.318 123.251 119.914 0.032 0.000 3.141 2498 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 2498 V C -0.635 175.535 176.094 0.127 0.000 1.157 2498 V CA -1.297 61.053 62.300 0.082 0.000 1.041 2498 V CB 2.243 34.125 31.823 0.099 0.000 1.071 2498 V HN 0.774 nan 8.190 nan 0.000 0.441 2499 R N 1.366 121.973 120.500 0.178 0.000 2.387 2499 R HA 0.728 5.068 4.340 -0.000 0.000 0.314 2499 R C -1.520 174.931 176.300 0.251 0.000 0.958 2499 R CA -0.707 55.489 56.100 0.161 0.000 0.846 2499 R CB 1.589 32.040 30.300 0.251 0.000 1.147 2499 R HN 0.845 nan 8.270 nan 0.000 0.447 2500 L N 5.146 126.422 121.223 0.089 0.000 2.295 2500 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 2500 L C -1.573 175.335 176.870 0.063 0.000 1.035 2500 L CA -0.011 54.948 54.840 0.197 0.000 0.806 2500 L CB 0.981 43.101 42.059 0.102 0.000 1.214 2500 L HN 0.518 nan 8.230 nan 0.000 0.426 2501 F N 4.708 124.821 119.950 0.272 0.000 2.546 2501 F HA 0.510 5.037 4.527 0.001 0.000 0.320 2501 F C -0.901 175.132 175.800 0.388 0.000 1.076 2501 F CA -0.554 57.603 58.000 0.262 0.000 0.928 2501 F CB 1.658 40.757 39.000 0.165 0.000 1.189 2501 F HN 0.355 nan 8.300 nan 0.000 0.465 2502 Y N 1.712 122.193 120.300 0.301 0.000 2.421 2502 Y HA 0.315 4.865 4.550 0.000 0.000 0.339 2502 Y C -0.214 175.748 175.900 0.102 0.000 0.996 2502 Y CA -1.274 56.893 58.100 0.112 0.000 1.046 2502 Y CB 1.540 40.078 38.460 0.130 0.000 1.226 2502 Y HN 0.740 nan 8.280 nan 0.000 0.445 2503 Q N 3.907 123.394 119.800 -0.522 0.000 2.453 2503 Q HA -0.269 4.071 4.340 -0.000 0.000 0.294 2503 Q C 0.356 176.310 176.000 -0.077 0.000 1.295 2503 Q CA 1.104 56.694 55.803 -0.355 0.000 0.853 2503 Q CB -1.603 26.905 28.738 -0.382 0.000 1.193 2503 Q HN 0.881 nan 8.270 nan 0.000 0.461 2504 S N -2.369 113.342 115.700 0.018 0.000 3.382 2504 S HA -0.170 4.299 4.470 -0.000 0.000 0.293 2504 S C -0.054 174.687 174.600 0.234 0.000 1.262 2504 S CA 1.661 59.923 58.200 0.103 0.000 0.969 2504 S CB -0.347 62.867 63.200 0.023 0.000 1.136 2504 S HN 0.393 nan 8.310 nan 0.000 0.635 2505 K N 1.458 122.023 120.400 0.276 0.000 2.385 2505 K HA 0.383 4.703 4.320 -0.000 0.000 0.248 2505 K C -0.102 176.561 176.600 0.105 0.000 0.955 2505 K CA -0.836 55.588 56.287 0.229 0.000 0.816 2505 K CB 0.710 33.282 32.500 0.120 0.000 1.250 2505 K HN 0.149 nan 8.250 nan 0.000 0.434 2506 N N 1.621 120.217 118.700 -0.174 0.000 2.407 2506 N HA -0.077 4.663 4.740 -0.000 0.000 0.250 2506 N C 1.118 176.497 175.510 -0.217 0.000 1.236 2506 N CA 0.066 52.779 53.050 -0.561 0.000 0.879 2506 N CB 0.588 38.799 38.487 -0.460 0.000 1.088 2506 N HN 0.548 nan 8.380 nan 0.000 0.450 2507 I N 3.529 123.973 120.570 -0.210 0.000 2.315 2507 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 2507 I C 2.286 178.318 176.117 -0.143 0.000 1.125 2507 I CA 1.607 62.847 61.300 -0.101 0.000 1.392 2507 I CB -0.501 37.364 38.000 -0.225 0.000 1.065 2507 I HN 0.725 nan 8.210 nan 0.000 0.424 2508 S N -0.475 115.118 115.700 -0.177 0.000 2.400 2508 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 2508 S C 1.814 176.371 174.600 -0.072 0.000 1.025 2508 S CA 1.418 59.535 58.200 -0.139 0.000 0.993 2508 S CB -0.776 62.347 63.200 -0.127 0.000 0.808 2508 S HN 0.660 nan 8.310 nan 0.000 0.478 2509 E N 0.591 120.763 120.200 -0.047 0.000 2.427 2509 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 2509 E C 1.434 178.053 176.600 0.032 0.000 1.028 2509 E CA 0.358 56.755 56.400 -0.006 0.000 0.864 2509 E CB 0.107 29.808 29.700 0.002 0.000 0.813 2509 E HN 0.382 nan 8.360 nan 0.000 0.514 2510 K N 0.195 120.637 120.400 0.070 0.000 2.367 2510 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 2510 K C 0.240 176.918 176.600 0.130 0.000 1.027 2510 K CA 0.150 56.521 56.287 0.140 0.000 1.075 2510 K CB 0.695 33.385 32.500 0.317 0.000 0.845 2510 K HN 0.108 nan 8.250 nan 0.000 0.529 2511 L N 1.792 123.059 121.223 0.074 0.000 2.276 2511 L HA 0.260 4.600 4.340 -0.000 0.000 0.286 2511 L C 1.409 178.291 176.870 0.020 0.000 1.024 2511 L CA -0.298 54.579 54.840 0.061 0.000 0.826 2511 L CB 1.542 43.589 42.059 -0.021 0.000 1.211 2511 L HN -0.043 nan 8.230 nan 0.000 0.422 2512 Q N 1.806 121.621 119.800 0.024 0.000 2.226 2512 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 2512 Q C 1.497 177.502 176.000 0.008 0.000 0.975 2512 Q CA 1.422 57.231 55.803 0.011 0.000 0.866 2512 Q CB 0.203 28.946 28.738 0.008 0.000 0.915 2512 Q HN 0.688 nan 8.270 nan 0.000 0.440 2513 E N -0.271 119.937 120.200 0.014 0.000 2.347 2513 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 2513 E C 0.763 177.358 176.600 -0.008 0.000 1.008 2513 E CA 0.324 56.729 56.400 0.010 0.000 0.852 2513 E CB -0.067 29.647 29.700 0.024 0.000 0.783 2513 E HN 0.193 nan 8.360 nan 0.000 0.505 2514 C N 0.000 119.287 119.300 -0.022 0.000 2.653 2514 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 2514 C CA 0.000 58.995 59.018 -0.038 0.000 1.963 2514 C CB 0.000 27.697 27.740 -0.071 0.000 2.134 2514 C HN 0.000 nan 8.230 nan 0.000 0.568