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_A DATA FIRST_RESID 2346 DATA SEQUENCE AELHNCVVVQ FDGPMSFYVQ MESDVPALEQ MTDKLLDAEQ DLPAFSDLKE DATA SEQUENCE GALCVAQFPE DEVFYRAQIR KVLDDGKCEV HFIDFGNNAV TQQFRQLPEE DATA SEQUENCE LAKPARYSRH CELDASTISK cDAALLQSFI 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 0.000 177.483 177.584 -0.168 0.000 1.274 2346 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 2346 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 2347 E N 0.563 120.671 120.200 -0.154 0.000 2.159 2347 E HA 0.388 4.737 4.350 -0.001 0.000 0.272 2347 E C -1.262 175.112 176.600 -0.377 0.000 1.138 2347 E CA -0.200 56.051 56.400 -0.247 0.000 0.915 2347 E CB 0.041 29.628 29.700 -0.188 0.000 1.028 2347 E HN 0.384 nan 8.360 nan 0.000 0.423 2348 L N 4.908 125.877 121.223 -0.423 0.000 2.309 2348 L HA 0.335 4.674 4.340 -0.001 0.000 0.282 2348 L C -0.736 175.882 176.870 -0.420 0.000 1.036 2348 L CA -0.411 54.195 54.840 -0.391 0.000 0.806 2348 L CB 1.387 43.214 42.059 -0.387 0.000 1.220 2348 L HN 0.566 nan 8.230 nan 0.000 0.429 2349 H N 1.711 120.765 119.070 -0.027 0.000 2.489 2349 H HA 0.455 5.010 4.556 -0.001 0.000 0.343 2349 H C -0.380 174.982 175.328 0.057 0.000 1.086 2349 H CA -0.813 55.241 56.048 0.010 0.000 1.198 2349 H CB 1.011 30.780 29.762 0.012 0.000 1.490 2349 H HN 0.429 nan 8.280 nan 0.000 0.504 2350 N N 1.804 120.602 118.700 0.163 0.000 2.518 2350 N HA 0.269 5.009 4.740 -0.001 0.000 0.266 2350 N C -0.357 175.265 175.510 0.186 0.000 1.196 2350 N CA 0.060 53.202 53.050 0.154 0.000 0.947 2350 N CB 0.912 39.458 38.487 0.100 0.000 1.098 2350 N HN 0.728 nan 8.380 nan 0.000 0.450 2351 C N -1.336 118.100 119.300 0.227 0.000 3.320 2351 C HA 0.714 5.173 4.460 -0.001 0.000 0.335 2351 C C -0.856 174.311 174.990 0.296 0.000 1.430 2351 C CA -0.838 58.321 59.018 0.235 0.000 1.271 2351 C CB 0.746 28.634 27.740 0.247 0.000 1.609 2351 C HN 0.352 nan 8.230 nan 0.000 0.457 2352 V N 1.133 121.214 119.914 0.279 0.000 2.735 2352 V HA 0.606 4.725 4.120 -0.001 0.000 0.310 2352 V C -0.276 176.012 176.094 0.323 0.000 1.061 2352 V CA -0.454 62.042 62.300 0.328 0.000 0.913 2352 V CB 1.863 33.839 31.823 0.254 0.000 1.005 2352 V HN 0.873 nan 8.190 nan 0.000 0.428 2353 V N 5.223 125.343 119.914 0.343 0.000 2.432 2353 V HA 0.149 4.269 4.120 -0.001 0.000 0.271 2353 V C 0.954 177.331 176.094 0.472 0.000 1.046 2353 V CA 0.325 62.837 62.300 0.354 0.000 0.945 2353 V CB 1.352 33.248 31.823 0.121 0.000 0.992 2353 V HN 0.839 nan 8.190 nan 0.000 0.471 2354 V N 1.780 121.936 119.914 0.403 0.000 3.565 2354 V HA 0.349 4.468 4.120 -0.001 0.000 0.260 2354 V C 0.332 176.559 176.094 0.221 0.000 1.231 2354 V CA 0.412 62.862 62.300 0.249 0.000 1.100 2354 V CB 0.210 32.135 31.823 0.169 0.000 0.807 2354 V HN 0.752 nan 8.190 nan 0.000 0.454 2355 Q N -0.019 120.060 119.800 0.466 0.000 2.295 2355 Q HA 0.601 4.941 4.340 -0.001 0.000 0.268 2355 Q C -1.964 174.441 176.000 0.675 0.000 1.010 2355 Q CA -0.425 55.665 55.803 0.479 0.000 0.856 2355 Q CB 2.349 31.296 28.738 0.348 0.000 1.349 2355 Q HN 0.376 nan 8.270 nan 0.000 0.412 2356 F N 4.114 124.339 119.950 0.459 0.000 2.716 2356 F HA 0.426 4.952 4.527 -0.001 0.000 0.354 2356 F C -0.285 175.652 175.800 0.229 0.000 1.168 2356 F CA -0.422 57.759 58.000 0.302 0.000 1.045 2356 F CB 1.429 40.473 39.000 0.074 0.000 1.311 2356 F HN 0.689 nan 8.300 nan 0.000 0.477 2357 D N 2.933 123.304 120.400 -0.049 0.000 2.305 2357 D HA 0.285 4.925 4.640 -0.001 0.000 0.206 2357 D C 0.976 177.157 176.300 -0.199 0.000 0.974 2357 D CA 1.011 55.000 54.000 -0.018 0.000 0.871 2357 D CB 0.834 41.662 40.800 0.047 0.000 0.947 2357 D HN 0.652 nan 8.370 nan 0.000 0.516 2358 G N -0.191 108.190 108.800 -0.699 0.000 2.316 2358 G HA2 0.123 4.082 3.960 -0.001 0.000 0.296 2358 G HA3 0.123 4.082 3.960 -0.001 0.000 0.296 2358 G C -2.528 171.908 174.900 -0.773 0.000 1.399 2358 G CA -0.780 43.948 45.100 -0.619 0.000 0.833 2358 G HN -0.333 nan 8.290 nan 0.000 0.565 2359 P HA -0.061 nan 4.420 nan 0.000 0.218 2359 P C 1.961 179.296 177.300 0.057 0.000 1.148 2359 P CA 2.158 65.233 63.100 -0.042 0.000 0.822 2359 P CB -0.016 31.706 31.700 0.036 0.000 0.784 2360 M N -3.682 115.903 119.600 -0.025 0.000 2.618 2360 M HA 0.210 4.689 4.480 -0.001 0.000 0.240 2360 M C 0.299 176.557 176.300 -0.070 0.000 1.123 2360 M CA 0.264 55.549 55.300 -0.025 0.000 1.060 2360 M CB -0.843 31.744 32.600 -0.021 0.000 1.535 2360 M HN -0.301 nan 8.290 nan 0.000 0.507 2361 S N 0.750 116.404 115.700 -0.076 0.000 2.461 2361 S HA 0.639 5.109 4.470 -0.001 0.000 0.245 2361 S C -1.443 173.120 174.600 -0.062 0.000 1.039 2361 S CA -1.019 57.126 58.200 -0.092 0.000 1.077 2361 S CB -0.091 63.165 63.200 0.093 0.000 1.171 2361 S HN 0.420 nan 8.310 nan 0.000 0.433 2362 F N 1.824 121.552 119.950 -0.370 0.000 2.685 2362 F HA 0.840 5.367 4.527 -0.000 0.000 0.315 2362 F C -2.080 173.606 175.800 -0.191 0.000 1.126 2362 F CA -1.328 56.577 58.000 -0.158 0.000 0.950 2362 F CB 0.684 39.612 39.000 -0.119 0.000 1.360 2362 F HN 0.306 nan 8.300 nan 0.000 0.469 2363 Y N 1.108 121.582 120.300 0.291 0.000 2.446 2363 Y HA 0.712 5.261 4.550 -0.002 0.000 0.345 2363 Y C -0.133 175.931 175.900 0.274 0.000 0.984 2363 Y CA -1.089 57.122 58.100 0.186 0.000 1.058 2363 Y CB 2.233 40.814 38.460 0.201 0.000 1.220 2363 Y HN 0.716 nan 8.280 nan 0.000 0.455 2364 V N -0.247 119.862 119.914 0.325 0.000 3.102 2364 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 2364 V C -1.250 174.969 176.094 0.210 0.000 1.135 2364 V CA -1.061 61.414 62.300 0.293 0.000 1.022 2364 V CB 2.255 34.249 31.823 0.285 0.000 1.056 2364 V HN 0.766 nan 8.190 nan 0.000 0.436 2365 Q N 2.726 122.632 119.800 0.177 0.000 2.339 2365 Q HA 0.548 4.887 4.340 -0.001 0.000 0.268 2365 Q C -0.976 175.097 176.000 0.122 0.000 1.027 2365 Q CA -0.827 55.042 55.803 0.109 0.000 0.759 2365 Q CB 1.970 30.733 28.738 0.043 0.000 1.244 2365 Q HN 0.726 nan 8.270 nan 0.000 0.464 2366 M N 1.714 121.380 119.600 0.111 0.000 2.228 2366 M HA 0.004 4.483 4.480 -0.001 0.000 0.351 2366 M C 1.301 177.649 176.300 0.081 0.000 1.233 2366 M CA 0.555 55.917 55.300 0.103 0.000 1.129 2366 M CB 0.356 33.000 32.600 0.074 0.000 1.604 2366 M HN 0.734 nan 8.290 nan 0.000 0.457 2367 E N 1.769 122.024 120.200 0.092 0.000 2.118 2367 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 2367 E C 1.591 178.219 176.600 0.045 0.000 0.992 2367 E CA 1.942 58.384 56.400 0.069 0.000 0.804 2367 E CB 0.334 30.081 29.700 0.078 0.000 0.741 2367 E HN 0.830 nan 8.360 nan 0.000 0.458 2368 S N 0.263 115.997 115.700 0.056 0.000 2.419 2368 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 2368 S C 1.293 175.907 174.600 0.022 0.000 1.016 2368 S CA 1.342 59.569 58.200 0.044 0.000 0.974 2368 S CB -0.036 63.198 63.200 0.058 0.000 0.786 2368 S HN 0.228 nan 8.310 nan 0.000 0.492 2369 D N 0.904 121.317 120.400 0.021 0.000 2.350 2369 D HA 0.202 4.841 4.640 -0.001 0.000 0.213 2369 D C 1.851 178.051 176.300 -0.167 0.000 1.031 2369 D CA 0.138 54.123 54.000 -0.024 0.000 0.861 2369 D CB 0.055 40.917 40.800 0.104 0.000 0.926 2369 D HN 0.302 nan 8.370 nan 0.000 0.520 2370 V N 1.874 121.732 119.914 -0.093 0.000 2.282 2370 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 2370 V C -0.517 175.493 176.094 -0.140 0.000 1.057 2370 V CA 1.861 64.097 62.300 -0.107 0.000 1.032 2370 V CB -1.397 30.406 31.823 -0.034 0.000 0.645 2370 V HN 0.170 nan 8.190 nan 0.000 0.447 2371 P HA -0.175 nan 4.420 nan 0.000 0.215 2371 P C 1.735 178.946 177.300 -0.149 0.000 1.157 2371 P CA 2.156 65.202 63.100 -0.090 0.000 0.868 2371 P CB -0.196 31.474 31.700 -0.051 0.000 0.788 2372 A N -0.778 121.904 122.820 -0.231 0.000 1.902 2372 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 2372 A C 2.148 179.388 177.584 -0.572 0.000 1.181 2372 A CA 1.534 53.374 52.037 -0.328 0.000 0.623 2372 A CB -1.692 17.119 19.000 -0.316 0.000 0.818 2372 A HN 0.163 nan 8.150 nan 0.000 0.443 2373 L N 0.210 120.953 121.223 -0.799 0.000 2.046 2373 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 2373 L C 2.125 178.885 176.870 -0.184 0.000 1.077 2373 L CA 2.346 56.821 54.840 -0.609 0.000 0.747 2373 L CB -0.652 41.128 42.059 -0.465 0.000 0.896 2373 L HN 0.520 nan 8.230 nan 0.000 0.432 2374 E N -0.968 119.152 120.200 -0.133 0.000 2.150 2374 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 2374 E C 2.031 178.624 176.600 -0.011 0.000 0.985 2374 E CA 1.188 57.570 56.400 -0.030 0.000 0.814 2374 E CB -0.123 29.562 29.700 -0.024 0.000 0.752 2374 E HN 0.676 nan 8.360 nan 0.000 0.466 2375 Q N 0.590 120.366 119.800 -0.039 0.000 2.079 2375 Q HA -0.203 4.136 4.340 -0.001 0.000 0.200 2375 Q C 2.234 178.253 176.000 0.032 0.000 0.974 2375 Q CA 1.269 57.070 55.803 -0.003 0.000 0.840 2375 Q CB -0.029 28.704 28.738 -0.008 0.000 0.898 2375 Q HN 0.157 nan 8.270 nan 0.000 0.430 2376 M N 0.335 119.961 119.600 0.043 0.000 2.080 2376 M HA -0.140 4.339 4.480 -0.001 0.000 0.260 2376 M C 1.892 178.268 176.300 0.126 0.000 1.068 2376 M CA 2.230 57.604 55.300 0.123 0.000 1.109 2376 M CB -0.752 31.985 32.600 0.228 0.000 1.342 2376 M HN 0.142 nan 8.290 nan 0.000 0.405 2377 T N 0.824 115.456 114.554 0.130 0.000 2.720 2377 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 2377 T C 1.508 176.260 174.700 0.086 0.000 1.037 2377 T CA 1.722 63.910 62.100 0.147 0.000 1.144 2377 T CB -0.575 68.399 68.868 0.177 0.000 0.864 2377 T HN 0.461 nan 8.240 nan 0.000 0.444 2378 D N 1.094 121.531 120.400 0.062 0.000 2.097 2378 D HA -0.047 4.592 4.640 -0.001 0.000 0.195 2378 D C 2.218 178.540 176.300 0.036 0.000 0.989 2378 D CA 1.032 55.056 54.000 0.040 0.000 0.827 2378 D CB -0.136 40.681 40.800 0.029 0.000 0.966 2378 D HN 0.390 nan 8.370 nan 0.000 0.456 2379 K N 0.408 120.835 120.400 0.044 0.000 2.097 2379 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 2379 K C 2.366 178.987 176.600 0.035 0.000 1.049 2379 K CA 0.509 56.819 56.287 0.038 0.000 0.933 2379 K CB -0.076 32.453 32.500 0.048 0.000 0.717 2379 K HN 0.143 nan 8.250 nan 0.000 0.442 2380 L N 0.513 121.767 121.223 0.052 0.000 2.093 2380 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 2380 L C 2.377 179.254 176.870 0.012 0.000 1.085 2380 L CA 0.477 55.343 54.840 0.043 0.000 0.755 2380 L CB -0.278 41.830 42.059 0.082 0.000 0.904 2380 L HN 0.166 nan 8.230 nan 0.000 0.435 2381 L N -0.290 120.942 121.223 0.016 0.000 2.093 2381 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 2381 L C 2.116 178.980 176.870 -0.009 0.000 1.085 2381 L CA 1.778 56.618 54.840 -0.000 0.000 0.755 2381 L CB -0.595 41.467 42.059 0.006 0.000 0.904 2381 L HN 0.211 nan 8.230 nan 0.000 0.435 2382 D N -0.767 119.631 120.400 -0.002 0.000 2.149 2382 D HA -0.066 4.573 4.640 -0.001 0.000 0.201 2382 D C 1.832 178.121 176.300 -0.017 0.000 0.972 2382 D CA 1.192 55.188 54.000 -0.007 0.000 0.835 2382 D CB 0.454 41.255 40.800 0.002 0.000 0.966 2382 D HN 0.459 nan 8.370 nan 0.000 0.476 2383 A N 0.310 123.117 122.820 -0.021 0.000 2.169 2383 A HA 0.031 4.350 4.320 -0.001 0.000 0.210 2383 A C 1.879 179.421 177.584 -0.070 0.000 1.168 2383 A CA 0.466 52.482 52.037 -0.034 0.000 0.813 2383 A CB -0.109 18.879 19.000 -0.021 0.000 0.861 2383 A HN 0.206 nan 8.150 nan 0.000 0.481 2384 E N -0.065 120.080 120.200 -0.092 0.000 2.095 2384 E HA -0.397 3.953 4.350 -0.001 0.000 0.212 2384 E C 1.997 178.462 176.600 -0.225 0.000 1.044 2384 E CA 2.128 58.414 56.400 -0.188 0.000 0.857 2384 E CB -0.129 29.477 29.700 -0.157 0.000 0.764 2384 E HN 0.567 nan 8.360 nan 0.000 0.462 2385 Q N 0.391 120.107 119.800 -0.141 0.000 2.291 2385 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 2385 Q C 0.861 176.806 176.000 -0.092 0.000 0.976 2385 Q CA 1.713 57.448 55.803 -0.114 0.000 0.875 2385 Q CB 0.119 28.819 28.738 -0.063 0.000 0.927 2385 Q HN 0.318 nan 8.270 nan 0.000 0.450 2386 D N -0.869 119.485 120.400 -0.078 0.000 2.349 2386 D HA 0.094 4.733 4.640 -0.001 0.000 0.214 2386 D C -0.337 175.932 176.300 -0.051 0.000 1.063 2386 D CA 0.038 54.007 54.000 -0.052 0.000 0.847 2386 D CB 0.311 41.090 40.800 -0.034 0.000 0.933 2386 D HN 0.270 nan 8.370 nan 0.000 0.513 2387 L N 3.486 124.659 121.223 -0.082 0.000 2.319 2387 L HA 0.225 4.564 4.340 -0.001 0.000 0.280 2387 L C -1.766 175.080 176.870 -0.040 0.000 1.099 2387 L CA -1.440 53.363 54.840 -0.063 0.000 0.828 2387 L CB 0.617 42.617 42.059 -0.098 0.000 1.150 2387 L HN -0.204 nan 8.230 nan 0.000 0.442 2388 P HA 0.121 nan 4.420 nan 0.000 0.273 2388 P C -0.636 176.709 177.300 0.074 0.000 1.250 2388 P CA -0.544 62.575 63.100 0.032 0.000 0.793 2388 P CB 0.815 32.540 31.700 0.042 0.000 1.011 2389 A N 1.213 124.086 122.820 0.088 0.000 2.445 2389 A HA 0.277 4.596 4.320 -0.001 0.000 0.242 2389 A C -0.456 177.254 177.584 0.210 0.000 1.075 2389 A CA -0.082 52.043 52.037 0.146 0.000 0.777 2389 A CB -0.624 18.442 19.000 0.110 0.000 1.013 2389 A HN 0.522 nan 8.150 nan 0.000 0.493 2390 F N 2.577 122.597 119.950 0.118 0.000 2.411 2390 F HA 0.472 4.998 4.527 -0.002 0.000 0.352 2390 F C 1.004 176.840 175.800 0.059 0.000 1.123 2390 F CA -0.161 57.892 58.000 0.087 0.000 1.044 2390 F CB 1.836 40.909 39.000 0.122 0.000 1.135 2390 F HN 0.453 nan 8.300 nan 0.000 0.461 2391 S N 1.449 116.790 115.700 -0.599 0.000 2.666 2391 S HA 0.101 4.570 4.470 -0.001 0.000 0.239 2391 S C 0.234 174.432 174.600 -0.670 0.000 1.031 2391 S CA -0.154 57.755 58.200 -0.486 0.000 1.015 2391 S CB -0.348 62.719 63.200 -0.221 0.000 0.981 2391 S HN 0.623 nan 8.310 nan 0.000 0.547 2392 D N 2.604 122.326 120.400 -1.129 0.000 2.801 2392 D HA 0.198 4.838 4.640 -0.001 0.000 0.232 2392 D C -0.333 175.620 176.300 -0.579 0.000 1.128 2392 D CA -0.184 53.392 54.000 -0.707 0.000 1.003 2392 D CB -0.590 39.930 40.800 -0.468 0.000 1.110 2392 D HN 0.388 nan 8.370 nan 0.000 0.477 2393 L N 3.375 124.330 121.223 -0.447 0.000 2.456 2393 L HA 0.208 4.548 4.340 -0.001 0.000 0.277 2393 L C 0.478 177.268 176.870 -0.134 0.000 1.124 2393 L CA 0.089 54.768 54.840 -0.267 0.000 0.880 2393 L CB -0.159 41.708 42.059 -0.320 0.000 1.192 2393 L HN 0.288 nan 8.230 nan 0.000 0.463 2394 K N 2.242 122.611 120.400 -0.052 0.000 2.546 2394 K HA 0.430 4.750 4.320 -0.001 0.000 0.264 2394 K C -1.071 175.524 176.600 -0.008 0.000 0.937 2394 K CA -0.971 55.298 56.287 -0.030 0.000 0.833 2394 K CB 1.718 34.207 32.500 -0.018 0.000 1.378 2394 K HN 0.271 nan 8.250 nan 0.000 0.432 2395 E N 0.551 120.741 120.200 -0.016 0.000 2.452 2395 E HA 0.095 4.444 4.350 -0.001 0.000 0.261 2395 E C 0.739 177.334 176.600 -0.008 0.000 0.987 2395 E CA 1.476 57.867 56.400 -0.015 0.000 0.926 2395 E CB 0.356 30.043 29.700 -0.020 0.000 0.934 2395 E HN 0.926 nan 8.360 nan 0.000 0.452 2396 G N 1.963 110.756 108.800 -0.011 0.000 2.241 2396 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.244 2396 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.244 2396 G C 0.444 175.344 174.900 -0.000 0.000 0.998 2396 G CA -0.088 45.005 45.100 -0.012 0.000 0.621 2396 G HN 0.851 nan 8.290 nan 0.000 0.519 2397 A N 0.276 123.111 122.820 0.025 0.000 2.511 2397 A HA 0.618 4.938 4.320 -0.001 0.000 0.242 2397 A C 0.138 177.699 177.584 -0.038 0.000 1.069 2397 A CA 0.493 52.558 52.037 0.047 0.000 0.763 2397 A CB 0.625 19.746 19.000 0.201 0.000 1.001 2397 A HN 1.233 nan 8.150 nan 0.000 0.498 2398 L N 2.858 124.018 121.223 -0.105 0.000 2.309 2398 L HA 0.671 5.010 4.340 -0.001 0.000 0.282 2398 L C 0.236 176.902 176.870 -0.340 0.000 1.036 2398 L CA 0.336 55.090 54.840 -0.143 0.000 0.806 2398 L CB 1.084 43.091 42.059 -0.086 0.000 1.220 2398 L HN 1.154 nan 8.230 nan 0.000 0.429 2399 C N 1.222 120.365 119.300 -0.261 0.000 3.254 2399 C HA 0.754 5.214 4.460 -0.001 0.000 0.374 2399 C C -0.954 174.020 174.990 -0.028 0.000 1.710 2399 C CA -0.977 57.836 59.018 -0.342 0.000 1.149 2399 C CB 1.131 28.473 27.740 -0.663 0.000 2.019 2399 C HN 0.441 nan 8.230 nan 0.000 0.427 2400 V N 1.675 121.629 119.914 0.067 0.000 2.417 2400 V HA 0.791 4.911 4.120 -0.001 0.000 0.291 2400 V C 0.444 176.768 176.094 0.382 0.000 1.024 2400 V CA 0.569 63.003 62.300 0.223 0.000 0.861 2400 V CB 0.916 32.829 31.823 0.150 0.000 0.985 2400 V HN 1.450 nan 8.190 nan 0.000 0.436 2401 A N 4.072 127.165 122.820 0.455 0.000 2.454 2401 A HA 0.765 5.084 4.320 -0.001 0.000 0.302 2401 A C -0.763 176.960 177.584 0.232 0.000 1.079 2401 A CA -0.696 51.559 52.037 0.363 0.000 0.731 2401 A CB 1.791 20.968 19.000 0.295 0.000 1.299 2401 A HN 0.739 nan 8.150 nan 0.000 0.413 2402 Q N 0.923 120.588 119.800 -0.225 0.000 2.256 2402 Q HA 0.443 4.782 4.340 -0.001 0.000 0.254 2402 Q C -1.529 174.427 176.000 -0.073 0.000 0.916 2402 Q CA -0.495 54.924 55.803 -0.640 0.000 0.932 2402 Q CB 0.726 28.760 28.738 -1.173 0.000 1.207 2402 Q HN 0.604 nan 8.270 nan 0.000 0.426 2403 F N 7.910 127.701 119.950 -0.264 0.000 2.404 2403 F HA 0.357 4.884 4.527 -0.001 0.000 0.359 2403 F C -2.132 173.570 175.800 -0.164 0.000 1.134 2403 F CA -2.714 55.212 58.000 -0.124 0.000 1.160 2403 F CB 1.092 39.890 39.000 -0.336 0.000 1.186 2403 F HN 0.596 nan 8.300 nan 0.000 0.526 2404 P HA -0.244 nan 4.420 nan 0.000 0.217 2404 P C 1.429 178.462 177.300 -0.446 0.000 1.151 2404 P CA 1.627 64.576 63.100 -0.252 0.000 0.849 2404 P CB 0.136 31.763 31.700 -0.122 0.000 0.787 2405 E N -1.121 118.557 120.200 -0.871 0.000 2.208 2405 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 2405 E C 1.174 177.379 176.600 -0.657 0.000 0.988 2405 E CA 1.045 56.951 56.400 -0.823 0.000 0.828 2405 E CB -0.132 28.902 29.700 -1.109 0.000 0.763 2405 E HN 0.096 nan 8.360 nan 0.000 0.478 2406 D N -0.653 119.315 120.400 -0.721 0.000 2.454 2406 D HA 0.031 4.671 4.640 -0.001 0.000 0.219 2406 D C -0.172 175.966 176.300 -0.269 0.000 1.081 2406 D CA 0.247 54.041 54.000 -0.343 0.000 0.867 2406 D CB 0.537 41.267 40.800 -0.115 0.000 1.054 2406 D HN 0.110 nan 8.370 nan 0.000 0.500 2407 E N -0.857 119.155 120.200 -0.313 0.000 3.286 2407 E HA -0.158 4.191 4.350 -0.001 0.000 0.292 2407 E C -0.652 175.739 176.600 -0.347 0.000 0.928 2407 E CA 0.069 56.290 56.400 -0.298 0.000 0.982 2407 E CB -1.380 28.196 29.700 -0.207 0.000 1.500 2407 E HN 0.127 nan 8.360 nan 0.000 0.441 2408 V N 0.727 120.402 119.914 -0.399 0.000 2.612 2408 V HA 0.433 4.553 4.120 -0.001 0.000 0.301 2408 V C 0.185 175.811 176.094 -0.780 0.000 1.046 2408 V CA -0.321 61.664 62.300 -0.525 0.000 0.946 2408 V CB 0.933 32.376 31.823 -0.634 0.000 1.003 2408 V HN 0.060 nan 8.190 nan 0.000 0.459 2409 F N 3.349 122.988 119.950 -0.519 0.000 2.404 2409 F HA 0.622 5.148 4.527 -0.001 0.000 0.345 2409 F C -0.209 175.292 175.800 -0.498 0.000 1.110 2409 F CA 0.060 57.845 58.000 -0.357 0.000 1.130 2409 F CB 0.884 39.795 39.000 -0.150 0.000 1.129 2409 F HN 0.346 nan 8.300 nan 0.000 0.500 2410 Y N 0.791 121.184 120.300 0.154 0.000 2.605 2410 Y HA 0.520 5.069 4.550 -0.001 0.000 0.343 2410 Y C -0.054 176.026 175.900 0.301 0.000 1.036 2410 Y CA -1.644 56.550 58.100 0.155 0.000 1.065 2410 Y CB 1.272 39.692 38.460 -0.067 0.000 1.288 2410 Y HN 0.311 nan 8.280 nan 0.000 0.481 2411 R N 1.232 122.006 120.500 0.457 0.000 2.537 2411 R HA 0.663 5.002 4.340 -0.001 0.000 0.280 2411 R C -0.745 175.750 176.300 0.325 0.000 1.058 2411 R CA -0.092 56.189 56.100 0.301 0.000 1.057 2411 R CB 0.406 30.834 30.300 0.213 0.000 0.973 2411 R HN 0.733 nan 8.270 nan 0.000 0.438 2412 A N 2.327 125.260 122.820 0.188 0.000 2.572 2412 A HA 0.323 4.642 4.320 -0.001 0.000 0.295 2412 A C -1.471 176.117 177.584 0.006 0.000 1.072 2412 A CA -0.704 51.371 52.037 0.062 0.000 0.691 2412 A CB 2.136 21.129 19.000 -0.011 0.000 1.291 2412 A HN 0.674 nan 8.150 nan 0.000 0.404 2413 Q N 1.557 121.344 119.800 -0.021 0.000 2.331 2413 Q HA 0.620 4.960 4.340 -0.001 0.000 0.267 2413 Q C -1.300 174.690 176.000 -0.017 0.000 1.006 2413 Q CA -0.580 55.218 55.803 -0.009 0.000 0.818 2413 Q CB 1.095 29.839 28.738 0.010 0.000 1.276 2413 Q HN 0.705 nan 8.270 nan 0.000 0.450 2414 I N 4.265 124.832 120.570 -0.004 0.000 2.533 2414 I HA 0.028 4.198 4.170 -0.001 0.000 0.284 2414 I C 1.107 177.216 176.117 -0.013 0.000 1.109 2414 I CA -0.121 61.179 61.300 0.001 0.000 1.412 2414 I CB 0.556 38.554 38.000 -0.004 0.000 1.396 2414 I HN 0.637 nan 8.210 nan 0.000 0.543 2415 R N 4.656 125.147 120.500 -0.014 0.000 2.167 2415 R HA 0.287 4.627 4.340 -0.001 0.000 0.201 2415 R C -0.072 176.218 176.300 -0.017 0.000 1.024 2415 R CA 0.580 56.666 56.100 -0.024 0.000 1.053 2415 R CB 0.255 30.538 30.300 -0.029 0.000 0.987 2415 R HN 0.543 nan 8.270 nan 0.000 0.493 2416 K N 0.447 120.844 120.400 -0.005 0.000 2.525 2416 K HA 0.355 4.674 4.320 -0.001 0.000 0.254 2416 K C -1.308 175.294 176.600 0.004 0.000 0.934 2416 K CA -0.541 55.744 56.287 -0.002 0.000 0.802 2416 K CB 3.445 35.947 32.500 0.004 0.000 1.295 2416 K HN -0.267 nan 8.250 nan 0.000 0.433 2417 V N 4.976 124.886 119.914 -0.007 0.000 2.364 2417 V HA 0.325 4.444 4.120 -0.001 0.000 0.272 2417 V C 0.148 176.245 176.094 0.005 0.000 1.036 2417 V CA -0.531 61.762 62.300 -0.012 0.000 0.880 2417 V CB 0.449 32.250 31.823 -0.036 0.000 0.991 2417 V HN 0.579 nan 8.190 nan 0.000 0.460 2418 L N 3.130 124.369 121.223 0.026 0.000 2.578 2418 L HA 0.633 4.973 4.340 -0.001 0.000 0.259 2418 L C -0.099 176.789 176.870 0.030 0.000 1.082 2418 L CA -1.017 53.841 54.840 0.031 0.000 0.843 2418 L CB 0.859 42.946 42.059 0.047 0.000 1.535 2418 L HN 0.453 nan 8.230 nan 0.000 0.510 2419 D N -0.781 119.637 120.400 0.031 0.000 2.348 2419 D HA 0.172 4.811 4.640 -0.001 0.000 0.249 2419 D C -0.647 175.678 176.300 0.040 0.000 1.110 2419 D CA -0.020 53.996 54.000 0.028 0.000 0.967 2419 D CB 0.421 41.234 40.800 0.021 0.000 1.139 2419 D HN 0.424 nan 8.370 nan 0.000 0.466 2420 D N 0.585 121.007 120.400 0.036 0.000 2.746 2420 D HA -0.148 4.491 4.640 -0.001 0.000 0.236 2420 D C 0.955 177.296 176.300 0.069 0.000 1.129 2420 D CA 1.108 55.135 54.000 0.044 0.000 0.691 2420 D CB -1.308 39.517 40.800 0.041 0.000 1.077 2420 D HN 0.870 nan 8.370 nan 0.000 0.432 2421 G N -0.253 108.589 108.800 0.071 0.000 2.187 2421 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.261 2421 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.261 2421 G C 0.343 175.368 174.900 0.210 0.000 1.000 2421 G CA 1.108 46.278 45.100 0.116 0.000 0.718 2421 G HN 0.504 nan 8.290 nan 0.000 0.519 2422 K N -0.844 119.652 120.400 0.161 0.000 2.098 2422 K HA 0.660 4.979 4.320 -0.001 0.000 0.261 2422 K C -0.121 176.605 176.600 0.208 0.000 0.987 2422 K CA -0.375 56.035 56.287 0.204 0.000 0.916 2422 K CB 1.505 34.078 32.500 0.122 0.000 1.039 2422 K HN 0.171 nan 8.250 nan 0.000 0.455 2423 C N 0.892 120.377 119.300 0.308 0.000 2.985 2423 C HA 0.239 4.698 4.460 -0.001 0.000 0.314 2423 C C -0.650 174.451 174.990 0.185 0.000 1.215 2423 C CA -0.866 58.285 59.018 0.222 0.000 1.414 2423 C CB 1.707 29.573 27.740 0.210 0.000 1.842 2423 C HN 0.831 nan 8.230 nan 0.000 0.477 2424 E N 1.704 121.960 120.200 0.093 0.000 2.167 2424 E HA 0.577 4.926 4.350 -0.001 0.000 0.284 2424 E C -0.558 176.049 176.600 0.013 0.000 1.016 2424 E CA -0.142 56.287 56.400 0.048 0.000 0.817 2424 E CB 1.052 30.768 29.700 0.027 0.000 1.080 2424 E HN 0.637 nan 8.360 nan 0.000 0.397 2425 V N 1.764 121.637 119.914 -0.068 0.000 3.046 2425 V HA 0.497 4.616 4.120 -0.001 0.000 0.316 2425 V C -0.723 175.173 176.094 -0.329 0.000 1.104 2425 V CA -0.875 61.316 62.300 -0.182 0.000 1.006 2425 V CB 1.879 33.547 31.823 -0.259 0.000 1.058 2425 V HN 0.764 nan 8.190 nan 0.000 0.440 2426 H N 2.240 121.069 119.070 -0.402 0.000 2.539 2426 H HA 0.479 5.035 4.556 -0.001 0.000 0.332 2426 H C -1.769 173.319 175.328 -0.400 0.000 1.031 2426 H CA -0.681 55.143 56.048 -0.372 0.000 1.206 2426 H CB 1.411 31.049 29.762 -0.206 0.000 1.446 2426 H HN 0.659 nan 8.280 nan 0.000 0.496 2427 F N 7.071 126.687 119.950 -0.556 0.000 2.464 2427 F HA 0.057 4.584 4.527 -0.001 0.000 0.353 2427 F C 2.029 177.567 175.800 -0.437 0.000 1.191 2427 F CA -0.501 57.274 58.000 -0.376 0.000 1.147 2427 F CB -0.017 38.719 39.000 -0.440 0.000 1.294 2427 F HN 0.590 nan 8.300 nan 0.000 0.583 2428 I N -1.490 119.059 120.570 -0.036 0.000 2.423 2428 I HA -0.220 3.949 4.170 -0.001 0.000 0.254 2428 I C 1.013 177.136 176.117 0.010 0.000 1.151 2428 I CA 1.569 62.892 61.300 0.038 0.000 1.421 2428 I CB -0.113 37.939 38.000 0.087 0.000 1.079 2428 I HN 0.314 nan 8.210 nan 0.000 0.431 2429 D N 0.262 120.682 120.400 0.035 0.000 2.350 2429 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 2429 D C 1.052 177.009 176.300 -0.571 0.000 1.031 2429 D CA 0.807 54.721 54.000 -0.142 0.000 0.861 2429 D CB 0.339 41.113 40.800 -0.043 0.000 0.926 2429 D HN 0.503 nan 8.370 nan 0.000 0.520 2430 F N -0.690 119.155 119.950 -0.174 0.000 2.798 2430 F HA 0.266 4.793 4.527 -0.001 0.000 0.328 2430 F C 1.754 177.375 175.800 -0.298 0.000 1.098 2430 F CA -0.140 57.712 58.000 -0.246 0.000 1.172 2430 F CB 0.762 39.488 39.000 -0.456 0.000 1.072 2430 F HN -0.053 nan 8.300 nan 0.000 0.555 2431 G N 1.514 110.121 108.800 -0.322 0.000 2.175 2431 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.265 2431 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.265 2431 G C 0.043 174.500 174.900 -0.738 0.000 0.979 2431 G CA 0.561 45.209 45.100 -0.752 0.000 0.663 2431 G HN 0.472 nan 8.290 nan 0.000 0.533 2432 N N -0.095 118.314 118.700 -0.485 0.000 2.430 2432 N HA 0.569 5.309 4.740 -0.001 0.000 0.298 2432 N C -0.712 174.631 175.510 -0.278 0.000 1.130 2432 N CA -0.770 52.096 53.050 -0.307 0.000 0.894 2432 N CB 1.095 39.420 38.487 -0.271 0.000 1.209 2432 N HN 0.085 nan 8.380 nan 0.000 0.503 2433 N N -0.782 117.838 118.700 -0.133 0.000 2.384 2433 N HA 0.813 5.552 4.740 -0.001 0.000 0.301 2433 N C -1.163 174.329 175.510 -0.030 0.000 1.133 2433 N CA -0.512 52.471 53.050 -0.111 0.000 0.853 2433 N CB 1.974 40.457 38.487 -0.006 0.000 1.241 2433 N HN 0.880 nan 8.380 nan 0.000 0.502 2434 A N 0.121 122.920 122.820 -0.035 0.000 2.608 2434 A HA 0.564 4.883 4.320 -0.001 0.000 0.292 2434 A C -1.529 176.109 177.584 0.089 0.000 1.066 2434 A CA -0.585 51.534 52.037 0.136 0.000 0.676 2434 A CB 0.767 20.022 19.000 0.424 0.000 1.277 2434 A HN 0.347 nan 8.150 nan 0.000 0.413 2435 V N 1.132 121.120 119.914 0.123 0.000 2.465 2435 V HA 0.751 4.871 4.120 -0.001 0.000 0.279 2435 V C 0.528 176.684 176.094 0.104 0.000 1.045 2435 V CA 0.250 62.611 62.300 0.101 0.000 0.938 2435 V CB 1.232 33.105 31.823 0.084 0.000 0.986 2435 V HN 1.111 nan 8.190 nan 0.000 0.467 2436 T N 3.095 117.701 114.554 0.086 0.000 2.841 2436 T HA 0.422 4.772 4.350 -0.001 0.000 0.296 2436 T C -0.104 174.546 174.700 -0.084 0.000 1.166 2436 T CA -0.364 61.718 62.100 -0.031 0.000 1.007 2436 T CB 2.243 71.041 68.868 -0.116 0.000 1.253 2436 T HN 0.684 nan 8.240 nan 0.000 0.511 2437 Q N -0.011 119.663 119.800 -0.209 0.000 2.185 2437 Q HA 0.234 4.573 4.340 -0.001 0.000 0.234 2437 Q C -0.450 175.374 176.000 -0.293 0.000 0.819 2437 Q CA -0.242 55.509 55.803 -0.086 0.000 0.961 2437 Q CB 1.004 29.760 28.738 0.031 0.000 1.140 2437 Q HN 0.388 nan 8.270 nan 0.000 0.492 2438 Q N 0.656 120.121 119.800 -0.559 0.000 2.368 2438 Q HA 0.393 4.732 4.340 -0.001 0.000 0.256 2438 Q C -1.084 174.647 176.000 -0.448 0.000 0.980 2438 Q CA 0.192 55.816 55.803 -0.297 0.000 0.887 2438 Q CB 0.632 29.325 28.738 -0.075 0.000 1.221 2438 Q HN 0.064 nan 8.270 nan 0.000 0.458 2439 F N 1.084 121.211 119.950 0.295 0.000 2.540 2439 F HA 0.589 5.115 4.527 -0.001 0.000 0.317 2439 F C 0.470 176.444 175.800 0.290 0.000 1.104 2439 F CA -0.858 57.337 58.000 0.324 0.000 0.913 2439 F CB 1.948 41.171 39.000 0.373 0.000 1.170 2439 F HN 0.137 nan 8.300 nan 0.000 0.450 2440 R N 0.931 121.662 120.500 0.386 0.000 2.854 2440 R HA 0.431 4.770 4.340 -0.001 0.000 0.271 2440 R C -1.066 175.329 176.300 0.159 0.000 0.994 2440 R CA -1.305 54.920 56.100 0.208 0.000 0.945 2440 R CB 2.205 32.489 30.300 -0.027 0.000 1.194 2440 R HN 0.644 nan 8.270 nan 0.000 0.476 2441 Q N 1.278 121.161 119.800 0.139 0.000 2.332 2441 Q HA 0.125 4.465 4.340 -0.001 0.000 0.263 2441 Q C -0.703 175.290 176.000 -0.011 0.000 0.979 2441 Q CA -0.221 55.623 55.803 0.068 0.000 0.885 2441 Q CB 0.939 29.761 28.738 0.139 0.000 1.218 2441 Q HN 0.181 nan 8.270 nan 0.000 0.405 2442 L N 5.485 126.665 121.223 -0.071 0.000 2.260 2442 L HA 0.381 4.720 4.340 -0.001 0.000 0.289 2442 L C -2.398 174.462 176.870 -0.016 0.000 1.057 2442 L CA -1.715 53.102 54.840 -0.039 0.000 0.811 2442 L CB 0.770 42.793 42.059 -0.060 0.000 1.184 2442 L HN 0.391 nan 8.230 nan 0.000 0.429 2443 P HA 0.061 nan 4.420 nan 0.000 0.265 2443 P C 0.145 177.450 177.300 0.009 0.000 1.187 2443 P CA 0.017 63.123 63.100 0.009 0.000 0.766 2443 P CB 0.676 32.383 31.700 0.012 0.000 0.820 2444 E N 1.393 121.599 120.200 0.010 0.000 2.130 2444 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 2444 E C 1.653 178.259 176.600 0.011 0.000 0.998 2444 E CA 1.476 57.882 56.400 0.009 0.000 0.806 2444 E CB -0.323 29.384 29.700 0.011 0.000 0.738 2444 E HN 0.638 nan 8.360 nan 0.000 0.459 2445 E N 0.194 120.404 120.200 0.016 0.000 2.153 2445 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 2445 E C 1.481 178.098 176.600 0.029 0.000 0.988 2445 E CA 0.758 57.170 56.400 0.021 0.000 0.811 2445 E CB -0.007 29.707 29.700 0.023 0.000 0.746 2445 E HN 0.282 nan 8.360 nan 0.000 0.466 2446 L N -0.182 121.059 121.223 0.030 0.000 2.558 2446 L HA 0.149 4.488 4.340 -0.001 0.000 0.225 2446 L C 2.053 178.943 176.870 0.034 0.000 1.128 2446 L CA 0.354 55.221 54.840 0.044 0.000 0.868 2446 L CB 0.125 42.215 42.059 0.051 0.000 1.006 2446 L HN 0.151 nan 8.230 nan 0.000 0.454 2447 A N -0.326 122.502 122.820 0.013 0.000 2.195 2447 A HA 0.006 4.326 4.320 -0.001 0.000 0.210 2447 A C 2.152 179.729 177.584 -0.013 0.000 1.165 2447 A CA 0.233 52.267 52.037 -0.004 0.000 0.806 2447 A CB 0.042 19.033 19.000 -0.014 0.000 0.847 2447 A HN 0.205 nan 8.150 nan 0.000 0.482 2448 K N 0.224 120.623 120.400 -0.002 0.000 2.057 2448 K HA -0.002 4.317 4.320 -0.001 0.000 0.206 2448 K C -1.533 175.054 176.600 -0.023 0.000 1.050 2448 K CA 0.538 56.821 56.287 -0.007 0.000 0.935 2448 K CB -1.258 31.246 32.500 0.008 0.000 0.715 2448 K HN 0.342 nan 8.250 nan 0.000 0.439 2449 P HA -0.012 nan 4.420 nan 0.000 0.268 2449 P C -0.905 176.271 177.300 -0.207 0.000 1.205 2449 P CA 0.098 63.159 63.100 -0.065 0.000 0.771 2449 P CB 0.870 32.587 31.700 0.029 0.000 0.858 2450 A N 3.392 126.053 122.820 -0.266 0.000 2.386 2450 A HA 0.251 4.570 4.320 -0.001 0.000 0.246 2450 A C 0.480 177.738 177.584 -0.543 0.000 1.089 2450 A CA -0.443 51.419 52.037 -0.292 0.000 0.790 2450 A CB 0.030 18.917 19.000 -0.188 0.000 1.042 2450 A HN 0.687 nan 8.150 nan 0.000 0.497 2451 R N -0.257 120.047 120.500 -0.326 0.000 2.640 2451 R HA 0.074 4.413 4.340 -0.001 0.000 0.270 2451 R C -1.032 175.058 176.300 -0.350 0.000 1.024 2451 R CA 0.458 56.388 56.100 -0.283 0.000 1.085 2451 R CB -0.008 30.247 30.300 -0.075 0.000 0.963 2451 R HN 0.643 nan 8.270 nan 0.000 0.426 2452 Y N 0.525 120.807 120.300 -0.030 0.000 2.468 2452 Y HA 0.109 4.659 4.550 -0.000 0.000 0.268 2452 Y C 0.628 176.480 175.900 -0.081 0.000 1.177 2452 Y CA -0.135 57.925 58.100 -0.066 0.000 1.265 2452 Y CB 0.299 38.689 38.460 -0.115 0.000 1.103 2452 Y HN 0.718 nan 8.280 nan 0.000 0.522 2453 S N 0.330 116.070 115.700 0.067 0.000 2.532 2453 S HA 0.780 5.249 4.470 -0.001 0.000 0.301 2453 S C -0.563 174.153 174.600 0.193 0.000 1.083 2453 S CA -0.961 57.306 58.200 0.112 0.000 1.025 2453 S CB 2.250 65.497 63.200 0.078 0.000 1.056 2453 S HN 0.216 nan 8.310 nan 0.000 0.494 2454 R N 1.483 122.113 120.500 0.217 0.000 2.534 2454 R HA 0.377 4.716 4.340 -0.001 0.000 0.301 2454 R C -0.639 175.672 176.300 0.017 0.000 0.961 2454 R CA -0.688 55.488 56.100 0.126 0.000 0.871 2454 R CB 1.420 31.787 30.300 0.111 0.000 1.170 2454 R HN 0.808 nan 8.270 nan 0.000 0.446 2455 H N 2.626 121.535 119.070 -0.268 0.000 2.610 2455 H HA 0.270 4.825 4.556 -0.001 0.000 0.336 2455 H C -0.900 174.095 175.328 -0.555 0.000 1.087 2455 H CA 0.045 55.654 56.048 -0.731 0.000 1.405 2455 H CB 0.838 30.195 29.762 -0.674 0.000 1.460 2455 H HN 0.540 nan 8.280 nan 0.000 0.538 2456 C N 3.916 122.427 119.300 -1.314 0.000 2.994 2456 C HA 0.382 4.842 4.460 -0.001 0.000 0.304 2456 C C -0.734 173.505 174.990 -1.252 0.000 1.273 2456 C CA -0.796 57.551 59.018 -1.118 0.000 1.537 2456 C CB 1.794 28.814 27.740 -1.201 0.000 2.001 2456 C HN 0.937 nan 8.230 nan 0.000 0.471 2457 E N 1.149 120.963 120.200 -0.643 0.000 2.308 2457 E HA 0.621 4.970 4.350 -0.001 0.000 0.275 2457 E C -1.644 174.927 176.600 -0.048 0.000 0.890 2457 E CA -0.655 55.562 56.400 -0.305 0.000 0.754 2457 E CB 0.997 30.567 29.700 -0.216 0.000 1.207 2457 E HN 0.559 nan 8.360 nan 0.000 0.426 2458 L N 2.056 123.358 121.223 0.132 0.000 2.439 2458 L HA 0.139 4.478 4.340 -0.001 0.000 0.269 2458 L C 0.420 177.321 176.870 0.050 0.000 1.179 2458 L CA -0.396 54.524 54.840 0.134 0.000 0.828 2458 L CB 0.460 42.602 42.059 0.139 0.000 1.106 2458 L HN 0.732 nan 8.230 nan 0.000 0.467 2459 D N 2.195 122.621 120.400 0.043 0.000 2.363 2459 D HA 0.067 4.706 4.640 -0.001 0.000 0.263 2459 D C 0.840 177.147 176.300 0.012 0.000 1.258 2459 D CA 0.104 54.117 54.000 0.023 0.000 0.907 2459 D CB 1.616 42.432 40.800 0.027 0.000 1.107 2459 D HN 0.583 nan 8.370 nan 0.000 0.495 2460 A N 3.386 126.210 122.820 0.006 0.000 2.076 2460 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 2460 A C 2.082 179.662 177.584 -0.007 0.000 1.160 2460 A CA 1.800 53.837 52.037 -0.000 0.000 0.653 2460 A CB -0.500 18.499 19.000 -0.001 0.000 0.801 2460 A HN 0.638 nan 8.150 nan 0.000 0.455 2461 S N -0.634 115.062 115.700 -0.006 0.000 2.522 2461 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 2461 S C 1.599 176.186 174.600 -0.021 0.000 0.986 2461 S CA 1.362 59.555 58.200 -0.010 0.000 0.929 2461 S CB -0.973 62.225 63.200 -0.004 0.000 0.769 2461 S HN 0.761 nan 8.310 nan 0.000 0.529 2462 T N 0.513 115.050 114.554 -0.029 0.000 3.100 2462 T HA 0.377 4.726 4.350 -0.001 0.000 0.253 2462 T C 0.614 175.270 174.700 -0.074 0.000 1.118 2462 T CA -0.103 61.964 62.100 -0.056 0.000 1.058 2462 T CB -0.863 67.959 68.868 -0.075 0.000 0.953 2462 T HN 0.727 nan 8.240 nan 0.000 0.515 2463 I N -1.245 119.291 120.570 -0.056 0.000 2.969 2463 I HA 0.769 4.938 4.170 -0.001 0.000 0.307 2463 I C -0.307 175.783 176.117 -0.045 0.000 1.149 2463 I CA -1.417 59.845 61.300 -0.063 0.000 1.008 2463 I CB 2.340 40.300 38.000 -0.068 0.000 1.232 2463 I HN 0.046 nan 8.210 nan 0.000 0.435 2464 S N 2.633 118.305 115.700 -0.047 0.000 2.694 2464 S HA 0.384 4.853 4.470 -0.001 0.000 0.278 2464 S C 0.815 175.398 174.600 -0.028 0.000 1.152 2464 S CA -0.463 57.717 58.200 -0.034 0.000 1.010 2464 S CB 1.683 64.863 63.200 -0.034 0.000 1.104 2464 S HN 0.889 nan 8.310 nan 0.000 0.547 2465 K N -0.684 119.704 120.400 -0.020 0.000 2.057 2465 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 2465 K C 2.430 179.020 176.600 -0.015 0.000 1.049 2465 K CA 1.500 57.779 56.287 -0.014 0.000 0.931 2465 K CB -0.640 31.854 32.500 -0.010 0.000 0.714 2465 K HN 0.688 nan 8.250 nan 0.000 0.440 2466 c N 1.488 120.076 118.600 -0.020 0.000 2.453 2466 c HA -0.114 4.456 4.570 -0.001 0.000 0.277 2466 c C 2.066 176.136 174.090 -0.034 0.000 1.262 2466 c CA 1.175 57.490 56.329 -0.022 0.000 1.718 2466 c CB -0.870 41.627 42.510 -0.023 0.000 2.031 2466 c HN 0.542 nan 8.230 nan 0.000 0.480 2467 D N 0.797 121.167 120.400 -0.049 0.000 2.106 2467 D HA -0.121 4.518 4.640 -0.001 0.000 0.191 2467 D C 2.433 178.697 176.300 -0.061 0.000 0.997 2467 D CA 1.897 55.850 54.000 -0.078 0.000 0.834 2467 D CB -0.695 40.048 40.800 -0.095 0.000 0.956 2467 D HN 0.624 nan 8.370 nan 0.000 0.448 2468 A N 1.147 123.947 122.820 -0.033 0.000 1.917 2468 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 2468 A C 2.334 179.928 177.584 0.017 0.000 1.182 2468 A CA 2.696 54.732 52.037 -0.003 0.000 0.633 2468 A CB -0.758 18.243 19.000 0.001 0.000 0.819 2468 A HN 0.273 nan 8.150 nan 0.000 0.448 2469 A N -1.076 121.747 122.820 0.006 0.000 1.968 2469 A HA 0.100 4.419 4.320 -0.001 0.000 0.217 2469 A C 2.134 179.726 177.584 0.014 0.000 1.169 2469 A CA 1.324 53.370 52.037 0.016 0.000 0.638 2469 A CB -0.384 18.621 19.000 0.009 0.000 0.812 2469 A HN 0.502 nan 8.150 nan 0.000 0.446 2470 L N -0.778 120.440 121.223 -0.008 0.000 2.341 2470 L HA 0.092 4.431 4.340 -0.001 0.000 0.214 2470 L C 2.217 179.074 176.870 -0.022 0.000 1.115 2470 L CA 0.412 55.246 54.840 -0.011 0.000 0.820 2470 L CB -0.139 41.905 42.059 -0.025 0.000 0.944 2470 L HN 0.396 nan 8.230 nan 0.000 0.452 2471 L N -0.297 120.892 121.223 -0.056 0.000 2.079 2471 L HA -0.296 4.044 4.340 -0.001 0.000 0.210 2471 L C 2.548 179.304 176.870 -0.189 0.000 1.081 2471 L CA 1.258 56.016 54.840 -0.137 0.000 0.752 2471 L CB -0.174 41.817 42.059 -0.114 0.000 0.896 2471 L HN 0.375 nan 8.230 nan 0.000 0.433 2472 Q N 0.154 119.940 119.800 -0.022 0.000 2.045 2472 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 2472 Q C 2.317 178.246 176.000 -0.119 0.000 0.991 2472 Q CA 2.752 58.551 55.803 -0.007 0.000 0.851 2472 Q CB -0.262 28.545 28.738 0.115 0.000 0.911 2472 Q HN 0.583 nan 8.270 nan 0.000 0.418 2473 S N -1.047 114.621 115.700 -0.053 0.000 2.428 2473 S HA -0.111 4.359 4.470 -0.001 0.000 0.230 2473 S C 1.862 176.403 174.600 -0.098 0.000 1.014 2473 S CA 0.788 58.952 58.200 -0.060 0.000 0.957 2473 S CB -0.703 62.488 63.200 -0.015 0.000 0.784 2473 S HN 0.477 nan 8.310 nan 0.000 0.499 2474 F N 2.426 122.233 119.950 -0.238 0.000 2.146 2474 F HA 0.072 4.599 4.527 -0.001 0.000 0.298 2474 F C 1.951 177.541 175.800 -0.349 0.000 1.096 2474 F CA 1.102 58.946 58.000 -0.261 0.000 1.275 2474 F CB -0.151 38.694 39.000 -0.259 0.000 1.008 2474 F HN 0.106 nan 8.300 nan 0.000 0.480 2475 I N 0.342 120.717 120.570 -0.325 0.000 2.286 2475 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 2475 I C 1.929 177.585 176.117 -0.768 0.000 1.104 2475 I CA 1.220 62.135 61.300 -0.643 0.000 1.397 2475 I CB -1.463 35.816 38.000 -1.202 0.000 1.072 2475 I HN 0.143 nan 8.210 nan 0.000 0.417 2476 D N 0.692 120.715 120.400 -0.628 0.000 2.221 2476 D HA -0.139 4.501 4.640 -0.001 0.000 0.204 2476 D C 1.956 178.127 176.300 -0.214 0.000 0.982 2476 D CA 1.391 55.120 54.000 -0.452 0.000 0.857 2476 D CB -0.047 40.667 40.800 -0.143 0.000 0.934 2476 D HN 0.303 nan 8.370 nan 0.000 0.475 2477 T N 0.172 114.578 114.554 -0.248 0.000 3.067 2477 T HA 0.052 4.401 4.350 -0.001 0.000 0.261 2477 T C 1.316 175.915 174.700 -0.168 0.000 1.110 2477 T CA 0.432 62.423 62.100 -0.182 0.000 1.113 2477 T CB 0.326 69.049 68.868 -0.242 0.000 0.917 2477 T HN 0.119 nan 8.240 nan 0.000 0.499 2478 R N -0.428 119.944 120.500 -0.213 0.000 2.690 2478 R HA 0.313 4.652 4.340 -0.001 0.000 0.419 2478 R C 0.366 176.733 176.300 0.111 0.000 1.090 2478 R CA -0.310 55.740 56.100 -0.084 0.000 1.064 2478 R CB -0.139 30.030 30.300 -0.218 0.000 1.391 2478 R HN 0.115 nan 8.270 nan 0.000 0.586 2479 F N 1.688 121.671 119.950 0.055 0.000 2.154 2479 F HA -0.246 4.280 4.527 -0.001 0.000 0.301 2479 F C 2.403 178.287 175.800 0.140 0.000 1.087 2479 F CA 2.080 60.136 58.000 0.093 0.000 1.274 2479 F CB 0.016 39.055 39.000 0.065 0.000 1.009 2479 F HN 0.106 nan 8.300 nan 0.000 0.485 2480 S N -1.690 114.200 115.700 0.316 0.000 2.575 2480 S HA 0.078 4.547 4.470 -0.001 0.000 0.215 2480 S C 0.521 175.241 174.600 0.201 0.000 0.966 2480 S CA -0.332 58.003 58.200 0.226 0.000 0.911 2480 S CB -0.456 62.833 63.200 0.150 0.000 0.780 2480 S HN 0.308 nan 8.310 nan 0.000 0.514 2481 E N 1.735 122.063 120.200 0.214 0.000 2.349 2481 E HA 0.252 4.601 4.350 -0.001 0.000 0.262 2481 E C -0.615 176.103 176.600 0.197 0.000 1.088 2481 E CA -0.194 56.293 56.400 0.144 0.000 0.899 2481 E CB 0.555 30.295 29.700 0.066 0.000 1.044 2481 E HN 0.085 nan 8.360 nan 0.000 0.420 2482 T N 1.926 116.530 114.554 0.084 0.000 2.856 2482 T HA 0.360 4.710 4.350 -0.001 0.000 0.292 2482 T C -0.643 174.073 174.700 0.026 0.000 0.980 2482 T CA -0.077 62.099 62.100 0.127 0.000 1.091 2482 T CB 0.096 69.004 68.868 0.065 0.000 0.936 2482 T HN 0.191 nan 8.240 nan 0.000 0.503 2483 F N 1.012 121.097 119.950 0.225 0.000 2.654 2483 F HA 0.623 5.149 4.527 -0.001 0.000 0.334 2483 F C 0.120 176.052 175.800 0.221 0.000 1.078 2483 F CA -1.112 57.053 58.000 0.275 0.000 0.986 2483 F CB 1.879 41.035 39.000 0.259 0.000 1.362 2483 F HN 0.290 nan 8.300 nan 0.000 0.498 2484 Q N 0.511 120.587 119.800 0.460 0.000 2.394 2484 Q HA 0.737 5.076 4.340 -0.001 0.000 0.273 2484 Q C -1.412 174.837 176.000 0.415 0.000 1.089 2484 Q CA -0.947 55.049 55.803 0.322 0.000 0.812 2484 Q CB 2.600 31.430 28.738 0.152 0.000 1.353 2484 Q HN 0.459 nan 8.270 nan 0.000 0.438 2485 V N -2.241 117.869 119.914 0.327 0.000 2.789 2485 V HA 0.652 4.771 4.120 -0.001 0.000 0.311 2485 V C -0.806 175.453 176.094 0.276 0.000 1.073 2485 V CA -0.887 61.626 62.300 0.355 0.000 0.921 2485 V CB 2.046 34.042 31.823 0.289 0.000 1.009 2485 V HN 0.808 nan 8.190 nan 0.000 0.426 2486 E N 3.483 123.861 120.200 0.297 0.000 2.133 2486 E HA 0.512 4.862 4.350 -0.001 0.000 0.274 2486 E C -1.004 175.690 176.600 0.157 0.000 0.930 2486 E CA -0.781 55.732 56.400 0.188 0.000 0.770 2486 E CB 1.511 31.341 29.700 0.216 0.000 1.104 2486 E HN 0.800 nan 8.360 nan 0.000 0.403 2487 I N 6.793 127.425 120.570 0.104 0.000 2.322 2487 I HA 0.028 4.197 4.170 -0.001 0.000 0.292 2487 I C 1.172 177.302 176.117 0.022 0.000 1.060 2487 I CA -0.092 61.197 61.300 -0.017 0.000 1.309 2487 I CB 0.724 38.594 38.000 -0.217 0.000 1.415 2487 I HN 0.616 nan 8.210 nan 0.000 0.492 2488 L N 6.181 127.426 121.223 0.037 0.000 2.270 2488 L HA 0.321 4.660 4.340 -0.001 0.000 0.210 2488 L C 0.915 177.807 176.870 0.036 0.000 1.104 2488 L CA 0.319 55.185 54.840 0.043 0.000 0.804 2488 L CB -0.194 41.895 42.059 0.049 0.000 0.937 2488 L HN 0.777 nan 8.230 nan 0.000 0.450 2489 A N -1.222 121.624 122.820 0.043 0.000 2.549 2489 A HA 0.594 4.913 4.320 -0.001 0.000 0.291 2489 A C -0.967 176.687 177.584 0.116 0.000 1.034 2489 A CA -0.457 51.615 52.037 0.058 0.000 0.655 2489 A CB 0.923 19.947 19.000 0.039 0.000 1.299 2489 A HN -0.135 nan 8.150 nan 0.000 0.427 2490 T N 2.074 116.695 114.554 0.112 0.000 2.815 2490 T HA 0.422 4.771 4.350 -0.001 0.000 0.289 2490 T C -0.149 174.564 174.700 0.021 0.000 1.000 2490 T CA -0.415 61.754 62.100 0.114 0.000 0.958 2490 T CB 0.910 69.858 68.868 0.135 0.000 0.944 2490 T HN 0.617 nan 8.240 nan 0.000 0.442 2491 K N 1.204 121.596 120.400 -0.013 0.000 2.149 2491 K HA 0.329 4.649 4.320 -0.001 0.000 0.245 2491 K C 1.714 178.294 176.600 -0.034 0.000 1.024 2491 K CA -0.347 55.927 56.287 -0.022 0.000 0.899 2491 K CB 0.344 32.827 32.500 -0.029 0.000 1.038 2491 K HN 0.668 nan 8.250 nan 0.000 0.496 2492 G N 0.078 108.861 108.800 -0.028 0.000 2.498 2492 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 2492 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 2492 G C 1.251 176.124 174.900 -0.044 0.000 1.119 2492 G CA 1.349 46.430 45.100 -0.031 0.000 0.766 2492 G HN 0.731 nan 8.290 nan 0.000 0.552 2493 T N -3.448 111.074 114.554 -0.053 0.000 3.100 2493 T HA 0.397 4.747 4.350 -0.001 0.000 0.253 2493 T C 1.888 176.537 174.700 -0.086 0.000 1.118 2493 T CA 0.905 62.964 62.100 -0.067 0.000 1.058 2493 T CB 0.292 69.119 68.868 -0.068 0.000 0.953 2493 T HN 1.200 nan 8.240 nan 0.000 0.515 2494 G N 0.774 109.515 108.800 -0.098 0.000 2.213 2494 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 2494 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 2494 G C 0.243 174.999 174.900 -0.241 0.000 0.992 2494 G CA -0.044 44.964 45.100 -0.152 0.000 0.632 2494 G HN 0.675 nan 8.290 nan 0.000 0.511 2495 T N 3.073 117.537 114.554 -0.149 0.000 2.916 2495 T HA 0.447 4.796 4.350 -0.001 0.000 0.303 2495 T C 0.021 174.609 174.700 -0.186 0.000 1.025 2495 T CA 0.083 62.094 62.100 -0.149 0.000 1.142 2495 T CB 0.556 69.429 68.868 0.008 0.000 0.947 2495 T HN 0.292 nan 8.240 nan 0.000 0.544 2496 H N 1.728 120.701 119.070 -0.162 0.000 2.527 2496 H HA 0.358 4.913 4.556 -0.001 0.000 0.321 2496 H C -0.249 174.983 175.328 -0.161 0.000 1.087 2496 H CA -0.601 55.365 56.048 -0.137 0.000 1.337 2496 H CB 0.918 30.601 29.762 -0.132 0.000 1.440 2496 H HN 0.245 nan 8.280 nan 0.000 0.490 2497 V N 5.305 125.247 119.914 0.047 0.000 2.383 2497 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 2497 V C 0.489 176.603 176.094 0.032 0.000 1.036 2497 V CA -0.428 61.874 62.300 0.003 0.000 0.889 2497 V CB 1.061 32.891 31.823 0.011 0.000 0.985 2497 V HN 0.595 nan 8.190 nan 0.000 0.459 2498 V N 3.523 123.464 119.914 0.045 0.000 3.141 2498 V HA 0.748 4.867 4.120 -0.001 0.000 0.312 2498 V C -0.672 175.505 176.094 0.138 0.000 1.157 2498 V CA -1.273 61.089 62.300 0.103 0.000 1.041 2498 V CB 2.500 34.403 31.823 0.133 0.000 1.071 2498 V HN 0.743 nan 8.190 nan 0.000 0.441 2499 R N 1.177 121.791 120.500 0.192 0.000 2.494 2499 R HA 0.708 5.047 4.340 -0.001 0.000 0.305 2499 R C -1.388 175.037 176.300 0.207 0.000 0.959 2499 R CA -0.685 55.502 56.100 0.145 0.000 0.864 2499 R CB 1.901 32.325 30.300 0.207 0.000 1.159 2499 R HN 0.738 nan 8.270 nan 0.000 0.446 2500 L N 3.511 124.731 121.223 -0.004 0.000 2.325 2500 L HA 0.570 4.909 4.340 -0.001 0.000 0.279 2500 L C -1.412 175.352 176.870 -0.177 0.000 1.054 2500 L CA 0.027 54.914 54.840 0.080 0.000 0.804 2500 L CB 0.737 42.808 42.059 0.020 0.000 1.200 2500 L HN 0.419 nan 8.230 nan 0.000 0.436 2501 F N 4.045 124.120 119.950 0.208 0.000 2.588 2501 F HA 0.482 5.008 4.527 -0.001 0.000 0.314 2501 F C -1.147 174.861 175.800 0.346 0.000 1.069 2501 F CA -0.612 57.510 58.000 0.204 0.000 0.931 2501 F CB 1.631 40.707 39.000 0.126 0.000 1.260 2501 F HN 0.328 nan 8.300 nan 0.000 0.465 2502 Y N 1.776 122.234 120.300 0.263 0.000 2.354 2502 Y HA 0.341 4.890 4.550 -0.001 0.000 0.330 2502 Y C -0.145 175.790 175.900 0.058 0.000 1.011 2502 Y CA -1.256 56.902 58.100 0.097 0.000 1.099 2502 Y CB 1.365 39.895 38.460 0.116 0.000 1.179 2502 Y HN 0.750 nan 8.280 nan 0.000 0.442 2503 Q N 3.938 123.483 119.800 -0.425 0.000 2.494 2503 Q HA -0.254 4.085 4.340 -0.001 0.000 0.272 2503 Q C 0.388 176.330 176.000 -0.097 0.000 1.145 2503 Q CA 1.043 56.641 55.803 -0.342 0.000 0.943 2503 Q CB -1.534 26.945 28.738 -0.432 0.000 1.338 2503 Q HN 0.905 nan 8.270 nan 0.000 0.492 2504 S N -1.956 113.748 115.700 0.006 0.000 3.380 2504 S HA -0.172 4.297 4.470 -0.001 0.000 0.300 2504 S C -0.104 174.605 174.600 0.182 0.000 1.255 2504 S CA 1.613 59.842 58.200 0.048 0.000 0.963 2504 S CB -0.313 62.861 63.200 -0.043 0.000 1.106 2504 S HN 0.331 nan 8.310 nan 0.000 0.629 2505 K N 1.789 122.348 120.400 0.265 0.000 2.259 2505 K HA 0.370 4.689 4.320 -0.001 0.000 0.252 2505 K C 0.041 176.801 176.600 0.267 0.000 0.936 2505 K CA -0.812 55.637 56.287 0.269 0.000 0.810 2505 K CB 0.563 33.136 32.500 0.123 0.000 1.143 2505 K HN 0.092 nan 8.250 nan 0.000 0.427 2506 N N 1.967 120.723 118.700 0.092 0.000 2.359 2506 N HA -0.120 4.619 4.740 -0.001 0.000 0.261 2506 N C 1.380 176.767 175.510 -0.205 0.000 1.267 2506 N CA 0.143 52.982 53.050 -0.352 0.000 0.864 2506 N CB 0.531 38.864 38.487 -0.257 0.000 1.063 2506 N HN 0.532 nan 8.380 nan 0.000 0.474 2507 I N 2.957 123.366 120.570 -0.269 0.000 2.185 2507 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 2507 I C 2.345 178.317 176.117 -0.241 0.000 1.088 2507 I CA 1.637 62.816 61.300 -0.202 0.000 1.347 2507 I CB -0.503 37.359 38.000 -0.230 0.000 1.041 2507 I HN 0.612 nan 8.210 nan 0.000 0.415 2508 S N -0.405 115.169 115.700 -0.210 0.000 2.419 2508 S HA -0.289 4.180 4.470 -0.001 0.000 0.235 2508 S C 2.127 176.651 174.600 -0.126 0.000 1.019 2508 S CA 1.797 59.896 58.200 -0.168 0.000 0.982 2508 S CB -0.569 62.553 63.200 -0.130 0.000 0.789 2508 S HN 0.704 nan 8.310 nan 0.000 0.490 2509 E N -0.271 119.871 120.200 -0.096 0.000 2.152 2509 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 2509 E C 1.384 177.967 176.600 -0.029 0.000 0.983 2509 E CA 0.719 57.091 56.400 -0.045 0.000 0.818 2509 E CB 0.066 29.759 29.700 -0.012 0.000 0.758 2509 E HN 0.301 nan 8.360 nan 0.000 0.467 2510 K N 0.213 120.584 120.400 -0.047 0.000 2.418 2510 K HA 0.085 4.405 4.320 -0.001 0.000 0.195 2510 K C 0.576 177.125 176.600 -0.085 0.000 1.035 2510 K CA 0.214 56.509 56.287 0.013 0.000 1.003 2510 K CB 0.192 32.784 32.500 0.154 0.000 0.793 2510 K HN 0.224 nan 8.250 nan 0.000 0.494 2511 L N 2.636 123.731 121.223 -0.213 0.000 2.387 2511 L HA 0.147 4.486 4.340 -0.001 0.000 0.267 2511 L C 1.364 178.194 176.870 -0.066 0.000 1.197 2511 L CA -0.171 54.547 54.840 -0.204 0.000 1.070 2511 L CB 0.185 42.081 42.059 -0.271 0.000 1.349 2511 L HN 0.057 nan 8.230 nan 0.000 0.422 2512 Q N 0.671 120.473 119.800 0.002 0.000 2.170 2512 Q HA -0.209 4.130 4.340 -0.001 0.000 0.203 2512 Q C 1.103 177.106 176.000 0.005 0.000 0.976 2512 Q CA 1.418 57.229 55.803 0.013 0.000 0.858 2512 Q CB 0.138 28.901 28.738 0.040 0.000 0.907 2512 Q HN 0.624 nan 8.270 nan 0.000 0.433 2513 E N -0.627 119.578 120.200 0.008 0.000 2.478 2513 E HA -0.030 4.319 4.350 -0.001 0.000 0.198 2513 E C 0.154 176.748 176.600 -0.010 0.000 1.046 2513 E CA 0.169 56.571 56.400 0.004 0.000 0.870 2513 E CB 0.183 29.890 29.700 0.012 0.000 0.818 2513 E HN 0.200 nan 8.360 nan 0.000 0.527 2514 c N 0.000 118.586 118.600 -0.023 0.000 2.653 2514 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 2514 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 2514 c CB 0.000 42.483 42.510 -0.046 0.000 2.134 2514 c HN 0.000 nan 8.230 nan 0.000 0.568