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 3cnk_1_B DATA FIRST_RESID 2559 DATA SEQUENCE KVVAKGLGLS KAYVGQKSSF TVDCSKAGNN MLLVGVHGPR TPCEEILVKH DATA SEQUENCE VGSRLYSVSY LLKDKGEYTL VVKWGHEHIP GSPYRVVVP 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 2559 K HA 0.000 nan 4.320 nan 0.000 0.191 2559 K C 0.000 176.522 176.600 -0.130 0.000 0.988 2559 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 2559 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 2560 V N 1.365 121.180 119.914 -0.166 0.000 2.483 2560 V HA 0.611 4.716 4.120 -0.025 0.000 0.295 2560 V C -0.425 175.617 176.094 -0.087 0.000 1.035 2560 V CA -0.932 61.227 62.300 -0.235 0.000 0.896 2560 V CB 1.968 33.543 31.823 -0.414 0.000 0.986 2560 V HN -0.101 nan 8.190 nan 0.000 0.447 2561 V N 3.816 123.698 119.914 -0.052 0.000 2.482 2561 V HA 0.737 4.842 4.120 -0.025 0.000 0.295 2561 V C 0.245 176.370 176.094 0.052 0.000 1.026 2561 V CA -0.578 61.729 62.300 0.011 0.000 0.856 2561 V CB 1.647 33.475 31.823 0.007 0.000 1.001 2561 V HN 0.997 nan 8.190 nan 0.000 0.424 2562 A N 5.601 128.477 122.820 0.094 0.000 2.304 2562 A HA 0.939 5.244 4.320 -0.025 0.000 0.301 2562 A C -0.231 177.399 177.584 0.076 0.000 1.132 2562 A CA -0.483 51.624 52.037 0.116 0.000 0.819 2562 A CB 0.951 20.015 19.000 0.107 0.000 1.094 2562 A HN 0.647 nan 8.150 nan 0.000 0.492 2563 K N -0.178 120.277 120.400 0.091 0.000 2.509 2563 K HA 0.789 5.094 4.320 -0.025 0.000 0.266 2563 K C -0.305 176.345 176.600 0.083 0.000 0.987 2563 K CA 0.161 56.483 56.287 0.058 0.000 0.868 2563 K CB 2.108 34.641 32.500 0.055 0.000 1.421 2563 K HN 2.027 nan 8.250 nan 0.000 0.444 2564 G N -0.013 108.815 108.800 0.046 0.000 2.459 2564 G HA2 -0.102 3.843 3.960 -0.025 0.000 0.685 2564 G HA3 -0.102 3.843 3.960 -0.025 0.000 0.685 2564 G C 0.302 175.218 174.900 0.026 0.000 1.303 2564 G CA -0.645 44.493 45.100 0.063 0.000 0.907 2564 G HN 0.402 nan 8.290 nan 0.000 0.632 2565 L N 0.903 122.142 121.223 0.027 0.000 2.083 2565 L HA 0.067 4.392 4.340 -0.025 0.000 0.209 2565 L C 2.976 179.833 176.870 -0.022 0.000 1.083 2565 L CA 1.840 56.681 54.840 0.002 0.000 0.752 2565 L CB -0.451 41.613 42.059 0.008 0.000 0.899 2565 L HN 0.828 nan 8.230 nan 0.000 0.433 2566 G N -0.192 108.627 108.800 0.032 0.000 2.625 2566 G HA2 -0.086 3.859 3.960 -0.025 0.000 0.214 2566 G HA3 -0.086 3.859 3.960 -0.025 0.000 0.214 2566 G C 1.545 176.455 174.900 0.017 0.000 1.132 2566 G CA 0.041 45.201 45.100 0.100 0.000 0.782 2566 G HN 0.260 nan 8.290 nan 0.000 0.538 2567 L N 0.920 122.006 121.223 -0.229 0.000 2.376 2567 L HA 0.011 4.336 4.340 -0.025 0.000 0.219 2567 L C 2.627 179.334 176.870 -0.273 0.000 1.133 2567 L CA 1.417 55.908 54.840 -0.582 0.000 0.816 2567 L CB 0.033 41.661 42.059 -0.717 0.000 0.933 2567 L HN 0.447 nan 8.230 nan 0.000 0.449 2568 S N -2.985 112.651 115.700 -0.107 0.000 2.653 2568 S HA 0.223 4.678 4.470 -0.025 0.000 0.259 2568 S C 0.424 175.012 174.600 -0.020 0.000 1.076 2568 S CA -0.588 57.597 58.200 -0.025 0.000 1.051 2568 S CB 0.669 63.870 63.200 0.002 0.000 0.994 2568 S HN 0.136 nan 8.310 nan 0.000 0.552 2569 K N 0.627 120.986 120.400 -0.069 0.000 2.469 2569 K HA 0.866 5.171 4.320 -0.025 0.000 0.254 2569 K C -1.357 175.019 176.600 -0.375 0.000 0.939 2569 K CA -0.484 55.690 56.287 -0.187 0.000 0.812 2569 K CB 2.396 34.795 32.500 -0.168 0.000 1.301 2569 K HN 0.302 nan 8.250 nan 0.000 0.433 2570 A N 1.446 123.913 122.820 -0.588 0.000 2.609 2570 A HA 0.752 5.057 4.320 -0.025 0.000 0.291 2570 A C -2.090 175.004 177.584 -0.816 0.000 1.096 2570 A CA -0.705 50.919 52.037 -0.689 0.000 0.684 2570 A CB 0.991 19.842 19.000 -0.248 0.000 1.282 2570 A HN 0.540 nan 8.150 nan 0.000 0.412 2571 Y N -0.376 119.899 120.300 -0.043 0.000 2.442 2571 Y HA 0.481 5.017 4.550 -0.023 0.000 0.344 2571 Y C 0.226 176.111 175.900 -0.025 0.000 0.976 2571 Y CA -1.274 56.814 58.100 -0.021 0.000 1.040 2571 Y CB 1.647 40.093 38.460 -0.023 0.000 1.228 2571 Y HN 0.434 nan 8.280 nan 0.000 0.451 2572 V N 2.979 122.986 119.914 0.154 0.000 2.539 2572 V HA 0.202 4.307 4.120 -0.025 0.000 0.300 2572 V C 1.159 177.292 176.094 0.065 0.000 1.019 2572 V CA 1.830 64.182 62.300 0.086 0.000 1.160 2572 V CB -0.084 31.790 31.823 0.085 0.000 0.901 2572 V HN 1.168 nan 8.190 nan 0.000 0.481 2573 G N 3.723 112.545 108.800 0.037 0.000 2.162 2573 G HA2 -0.227 3.718 3.960 -0.025 0.000 0.260 2573 G HA3 -0.227 3.718 3.960 -0.025 0.000 0.260 2573 G C 0.051 174.959 174.900 0.014 0.000 0.976 2573 G CA 0.258 45.373 45.100 0.024 0.000 0.655 2573 G HN 0.692 nan 8.290 nan 0.000 0.533 2574 Q N -0.037 119.770 119.800 0.012 0.000 2.353 2574 Q HA 0.419 4.744 4.340 -0.025 0.000 0.268 2574 Q C -0.285 175.672 176.000 -0.072 0.000 1.045 2574 Q CA -1.034 54.768 55.803 -0.001 0.000 0.811 2574 Q CB 1.652 30.427 28.738 0.062 0.000 1.305 2574 Q HN 0.051 nan 8.270 nan 0.000 0.447 2575 K N 1.548 121.894 120.400 -0.089 0.000 2.447 2575 K HA 0.110 4.415 4.320 -0.025 0.000 0.281 2575 K C -0.152 176.299 176.600 -0.249 0.000 1.031 2575 K CA 0.189 56.377 56.287 -0.166 0.000 1.019 2575 K CB 0.911 33.340 32.500 -0.118 0.000 0.918 2575 K HN 0.438 nan 8.250 nan 0.000 0.476 2576 S N 1.569 116.972 115.700 -0.494 0.000 2.489 2576 S HA 0.445 4.900 4.470 -0.025 0.000 0.291 2576 S C -0.683 173.610 174.600 -0.512 0.000 1.151 2576 S CA -0.532 57.321 58.200 -0.578 0.000 1.082 2576 S CB 0.763 63.425 63.200 -0.897 0.000 1.019 2576 S HN 0.465 nan 8.310 nan 0.000 0.492 2577 S N 3.244 118.808 115.700 -0.226 0.000 2.542 2577 S HA 0.863 5.318 4.470 -0.025 0.000 0.293 2577 S C -1.084 173.562 174.600 0.076 0.000 1.089 2577 S CA -0.660 57.470 58.200 -0.118 0.000 0.961 2577 S CB 1.061 64.198 63.200 -0.106 0.000 1.062 2577 S HN 0.697 nan 8.310 nan 0.000 0.483 2578 F N -0.933 118.999 119.950 -0.030 0.000 2.711 2578 F HA 0.851 5.362 4.527 -0.025 0.000 0.313 2578 F C -0.560 175.243 175.800 0.005 0.000 1.141 2578 F CA -0.982 57.004 58.000 -0.024 0.000 0.941 2578 F CB 0.939 39.911 39.000 -0.048 0.000 1.349 2578 F HN 0.525 nan 8.300 nan 0.000 0.464 2579 T N -0.554 114.114 114.554 0.191 0.000 2.924 2579 T HA 0.803 5.138 4.350 -0.025 0.000 0.291 2579 T C -1.403 173.440 174.700 0.239 0.000 1.045 2579 T CA -0.884 61.277 62.100 0.101 0.000 1.015 2579 T CB 1.721 70.629 68.868 0.065 0.000 1.103 2579 T HN 0.753 nan 8.240 nan 0.000 0.496 2580 V N 1.913 121.947 119.914 0.199 0.000 2.443 2580 V HA 0.445 4.550 4.120 -0.025 0.000 0.293 2580 V C -0.838 175.355 176.094 0.166 0.000 1.021 2580 V CA -0.780 61.637 62.300 0.195 0.000 0.848 2580 V CB 1.465 33.405 31.823 0.195 0.000 0.998 2580 V HN 1.035 nan 8.190 nan 0.000 0.424 2581 D N 3.404 123.848 120.400 0.072 0.000 2.396 2581 D HA 0.287 4.912 4.640 -0.025 0.000 0.225 2581 D C 0.297 176.557 176.300 -0.067 0.000 1.121 2581 D CA -0.224 53.791 54.000 0.026 0.000 0.853 2581 D CB 1.388 42.192 40.800 0.008 0.000 1.043 2581 D HN 0.571 nan 8.370 nan 0.000 0.500 2582 C N 2.608 121.865 119.300 -0.072 0.000 2.778 2582 C HA 0.069 4.514 4.460 -0.025 0.000 0.294 2582 C C 2.290 177.185 174.990 -0.157 0.000 1.331 2582 C CA 0.083 58.933 59.018 -0.281 0.000 1.741 2582 C CB -1.556 25.942 27.740 -0.405 0.000 2.106 2582 C HN 0.708 nan 8.230 nan 0.000 0.603 2583 S N 1.281 116.938 115.700 -0.071 0.000 2.400 2583 S HA -0.144 4.311 4.470 -0.025 0.000 0.232 2583 S C 1.527 176.111 174.600 -0.027 0.000 1.025 2583 S CA 1.333 59.516 58.200 -0.029 0.000 0.993 2583 S CB -0.178 63.013 63.200 -0.015 0.000 0.808 2583 S HN 0.510 nan 8.310 nan 0.000 0.478 2584 K N 1.573 121.941 120.400 -0.053 0.000 2.404 2584 K HA 0.508 4.813 4.320 -0.025 0.000 0.194 2584 K C 0.744 177.331 176.600 -0.022 0.000 1.023 2584 K CA 0.409 56.678 56.287 -0.029 0.000 1.094 2584 K CB -0.071 32.411 32.500 -0.029 0.000 0.841 2584 K HN 0.536 nan 8.250 nan 0.000 0.523 2585 A N 0.141 122.928 122.820 -0.055 0.000 2.326 2585 A HA 0.755 5.060 4.320 -0.025 0.000 0.303 2585 A C 0.717 178.408 177.584 0.179 0.000 1.164 2585 A CA -0.109 51.946 52.037 0.030 0.000 0.929 2585 A CB 0.361 19.219 19.000 -0.236 0.000 1.363 2585 A HN 0.188 nan 8.150 nan 0.000 0.498 2586 G N -1.091 107.929 108.800 0.366 0.000 2.782 2586 G HA2 0.387 4.332 3.960 -0.025 0.000 0.201 2586 G HA3 0.387 4.332 3.960 -0.025 0.000 0.201 2586 G C -0.376 174.743 174.900 0.366 0.000 1.374 2586 G CA -0.482 44.791 45.100 0.287 0.000 1.039 2586 G HN 0.557 nan 8.290 nan 0.000 0.576 2587 N N 1.761 120.570 118.700 0.182 0.000 3.209 2587 N HA 0.149 4.874 4.740 -0.025 0.000 0.309 2587 N C -0.235 175.241 175.510 -0.057 0.000 1.384 2587 N CA -0.158 52.957 53.050 0.108 0.000 1.173 2587 N CB 0.177 38.697 38.487 0.055 0.000 1.460 2587 N HN 0.266 nan 8.380 nan 0.000 0.534 2588 N N 0.593 119.131 118.700 -0.270 0.000 2.538 2588 N HA 0.355 5.080 4.740 -0.025 0.000 0.292 2588 N C -0.520 174.477 175.510 -0.856 0.000 1.262 2588 N CA -0.371 52.204 53.050 -0.792 0.000 0.976 2588 N CB 1.259 38.889 38.487 -1.427 0.000 1.161 2588 N HN 0.141 nan 8.380 nan 0.000 0.598 2589 M N 1.944 121.053 119.600 -0.818 0.000 2.268 2589 M HA 0.302 4.767 4.480 -0.025 0.000 0.344 2589 M C -1.201 174.822 176.300 -0.462 0.000 1.106 2589 M CA -0.847 54.152 55.300 -0.503 0.000 1.010 2589 M CB 1.098 33.482 32.600 -0.360 0.000 1.649 2589 M HN 0.353 nan 8.290 nan 0.000 0.443 2590 L N 5.977 127.091 121.223 -0.181 0.000 2.289 2590 L HA 0.537 4.862 4.340 -0.025 0.000 0.285 2590 L C -1.611 175.189 176.870 -0.117 0.000 1.049 2590 L CA -0.234 54.584 54.840 -0.037 0.000 0.804 2590 L CB 1.030 43.008 42.059 -0.135 0.000 1.195 2590 L HN 0.578 nan 8.230 nan 0.000 0.428 2591 L N 6.466 127.639 121.223 -0.082 0.000 2.381 2591 L HA 0.615 4.940 4.340 -0.025 0.000 0.274 2591 L C -0.867 176.006 176.870 0.004 0.000 0.988 2591 L CA -0.578 54.223 54.840 -0.065 0.000 0.824 2591 L CB 1.865 43.861 42.059 -0.105 0.000 1.263 2591 L HN 0.345 nan 8.230 nan 0.000 0.410 2592 V N 1.708 121.640 119.914 0.030 0.000 2.638 2592 V HA 0.921 5.026 4.120 -0.025 0.000 0.306 2592 V C 0.197 176.339 176.094 0.080 0.000 1.052 2592 V CA -0.518 61.840 62.300 0.096 0.000 0.885 2592 V CB 2.070 33.979 31.823 0.145 0.000 0.999 2592 V HN 0.920 nan 8.190 nan 0.000 0.424 2593 G N 2.375 111.226 108.800 0.086 0.000 2.696 2593 G HA2 0.666 4.611 3.960 -0.025 0.000 0.295 2593 G HA3 0.666 4.611 3.960 -0.025 0.000 0.295 2593 G C -1.857 173.069 174.900 0.044 0.000 1.398 2593 G CA -0.570 44.569 45.100 0.065 0.000 0.920 2593 G HN 0.536 nan 8.290 nan 0.000 0.492 2594 V N 2.016 121.937 119.914 0.012 0.000 2.444 2594 V HA 0.397 4.502 4.120 -0.025 0.000 0.294 2594 V C -0.516 175.650 176.094 0.120 0.000 1.022 2594 V CA -0.832 61.450 62.300 -0.030 0.000 0.850 2594 V CB 1.454 33.099 31.823 -0.297 0.000 0.992 2594 V HN 0.843 nan 8.190 nan 0.000 0.426 2595 H N 3.833 122.946 119.070 0.073 0.000 2.541 2595 H HA 0.544 5.102 4.556 0.003 0.000 0.316 2595 H C -0.004 175.395 175.328 0.119 0.000 1.043 2595 H CA -0.273 55.825 56.048 0.083 0.000 1.232 2595 H CB 1.662 31.450 29.762 0.042 0.000 1.406 2595 H HN 0.799 nan 8.280 nan 0.000 0.469 2596 G N 5.929 114.548 108.800 -0.301 0.000 2.415 2596 G HA2 0.179 4.124 3.960 -0.025 0.000 0.317 2596 G HA3 0.179 4.124 3.960 -0.025 0.000 0.317 2596 G C -1.870 172.634 174.900 -0.659 0.000 1.152 2596 G CA -1.358 43.464 45.100 -0.464 0.000 0.956 2596 G HN 0.540 nan 8.290 nan 0.000 0.458 2597 P HA -0.059 nan 4.420 nan 0.000 0.230 2597 P C 1.024 178.204 177.300 -0.199 0.000 1.158 2597 P CA 0.684 63.554 63.100 -0.384 0.000 0.769 2597 P CB 0.765 32.368 31.700 -0.161 0.000 0.807 2598 R N -0.883 119.488 120.500 -0.215 0.000 1.933 2598 R HA 0.206 4.531 4.340 -0.025 0.000 0.167 2598 R C 0.432 176.680 176.300 -0.087 0.000 1.823 2598 R CA 0.351 56.377 56.100 -0.122 0.000 1.418 2598 R CB -0.722 29.512 30.300 -0.111 0.000 1.174 2598 R HN -0.109 nan 8.270 nan 0.000 0.476 2599 T N 4.662 119.172 114.554 -0.073 0.000 2.761 2599 T HA 0.251 4.586 4.350 -0.025 0.000 0.296 2599 T C -2.422 172.293 174.700 0.025 0.000 0.934 2599 T CA -1.194 60.905 62.100 -0.001 0.000 1.091 2599 T CB 1.350 70.246 68.868 0.047 0.000 0.896 2599 T HN 0.002 nan 8.240 nan 0.000 0.515 2600 P HA 0.117 nan 4.420 nan 0.000 0.270 2600 P C 0.233 177.615 177.300 0.137 0.000 1.223 2600 P CA -0.803 62.330 63.100 0.056 0.000 0.785 2600 P CB 0.348 32.075 31.700 0.045 0.000 0.923 2601 C N 2.462 121.854 119.300 0.153 0.000 2.538 2601 C HA -0.039 4.406 4.460 -0.025 0.000 0.408 2601 C C 2.028 177.068 174.990 0.084 0.000 1.421 2601 C CA 0.312 59.396 59.018 0.110 0.000 1.642 2601 C CB -1.395 26.383 27.740 0.063 0.000 2.553 2601 C HN 0.607 nan 8.230 nan 0.000 0.604 2602 E N 2.097 122.342 120.200 0.075 0.000 2.047 2602 E HA -0.039 4.296 4.350 -0.025 0.000 0.191 2602 E C 0.415 177.049 176.600 0.058 0.000 0.987 2602 E CA 1.218 57.655 56.400 0.061 0.000 0.799 2602 E CB 0.182 29.913 29.700 0.051 0.000 0.752 2602 E HN 0.800 nan 8.360 nan 0.000 0.449 2603 E N -0.316 119.925 120.200 0.069 0.000 2.372 2603 E HA 0.507 4.842 4.350 -0.025 0.000 0.279 2603 E C -1.212 175.447 176.600 0.098 0.000 0.946 2603 E CA -0.373 56.067 56.400 0.066 0.000 0.769 2603 E CB 2.749 32.478 29.700 0.047 0.000 1.230 2603 E HN -0.049 nan 8.360 nan 0.000 0.442 2604 I N 2.394 123.015 120.570 0.084 0.000 2.656 2604 I HA 0.417 4.572 4.170 -0.025 0.000 0.292 2604 I C -2.102 174.051 176.117 0.060 0.000 1.144 2604 I CA -1.048 60.314 61.300 0.104 0.000 1.038 2604 I CB 1.630 39.695 38.000 0.109 0.000 1.244 2604 I HN 0.440 nan 8.210 nan 0.000 0.420 2605 L N 8.434 129.681 121.223 0.041 0.000 2.381 2605 L HA 0.692 5.017 4.340 -0.025 0.000 0.274 2605 L C -1.611 175.258 176.870 -0.002 0.000 0.988 2605 L CA -0.446 54.405 54.840 0.017 0.000 0.824 2605 L CB 1.861 43.922 42.059 0.002 0.000 1.263 2605 L HN 0.347 nan 8.230 nan 0.000 0.410 2606 V N 5.141 125.067 119.914 0.021 0.000 2.378 2606 V HA 0.542 4.647 4.120 -0.025 0.000 0.288 2606 V C -0.341 175.815 176.094 0.103 0.000 1.016 2606 V CA -0.688 61.635 62.300 0.038 0.000 0.840 2606 V CB 1.509 33.356 31.823 0.039 0.000 0.994 2606 V HN 0.696 nan 8.190 nan 0.000 0.431 2607 K N 3.012 123.484 120.400 0.119 0.000 2.376 2607 K HA 0.428 4.733 4.320 -0.025 0.000 0.257 2607 K C -0.539 176.162 176.600 0.167 0.000 0.939 2607 K CA -0.704 55.652 56.287 0.116 0.000 0.809 2607 K CB 1.926 34.441 32.500 0.024 0.000 1.121 2607 K HN 0.823 nan 8.250 nan 0.000 0.425 2608 H N 3.300 122.386 119.070 0.027 0.000 2.864 2608 H HA 0.090 4.631 4.556 -0.025 0.000 0.281 2608 H C 0.618 175.831 175.328 -0.191 0.000 1.093 2608 H CA -0.368 55.521 56.048 -0.264 0.000 1.453 2608 H CB 0.850 30.456 29.762 -0.261 0.000 1.462 2608 H HN 0.485 nan 8.280 nan 0.000 0.480 2609 V N 2.147 121.803 119.914 -0.429 0.000 3.647 2609 V HA 0.430 4.535 4.120 -0.025 0.000 0.279 2609 V C 0.766 176.573 176.094 -0.478 0.000 1.314 2609 V CA 0.423 62.504 62.300 -0.365 0.000 1.125 2609 V CB -0.207 31.502 31.823 -0.190 0.000 0.907 2609 V HN 0.985 nan 8.190 nan 0.000 0.434 2610 G N -0.920 107.355 108.800 -0.875 0.000 2.528 2610 G HA2 0.245 4.190 3.960 -0.025 0.000 0.681 2610 G HA3 0.245 4.190 3.960 -0.025 0.000 0.681 2610 G C -0.059 174.721 174.900 -0.200 0.000 1.340 2610 G CA -0.295 44.467 45.100 -0.564 0.000 0.855 2610 G HN 1.154 nan 8.290 nan 0.000 0.649 2611 S N 0.323 116.021 115.700 -0.004 0.000 3.587 2611 S HA -0.249 4.206 4.470 -0.025 0.000 0.337 2611 S C 1.521 176.168 174.600 0.078 0.000 1.119 2611 S CA 1.782 60.008 58.200 0.044 0.000 0.976 2611 S CB -0.627 62.565 63.200 -0.014 0.000 0.922 2611 S HN 2.149 nan 8.310 nan 0.000 0.503 2612 R N -3.127 117.513 120.500 0.233 0.000 3.875 2612 R HA -0.188 4.137 4.340 -0.025 0.000 0.321 2612 R C -0.261 175.993 176.300 -0.078 0.000 1.196 2612 R CA 0.960 57.046 56.100 -0.022 0.000 0.868 2612 R CB -2.402 27.905 30.300 0.012 0.000 1.333 2612 R HN 0.581 nan 8.270 nan 0.000 0.522 2613 L N 1.064 122.239 121.223 -0.079 0.000 2.292 2613 L HA 0.420 4.745 4.340 -0.025 0.000 0.284 2613 L C -0.432 176.322 176.870 -0.192 0.000 1.065 2613 L CA -0.544 54.254 54.840 -0.070 0.000 0.806 2613 L CB 0.545 42.570 42.059 -0.057 0.000 1.175 2613 L HN 0.058 nan 8.230 nan 0.000 0.431 2614 Y N 2.899 123.240 120.300 0.069 0.000 2.352 2614 Y HA 0.486 5.023 4.550 -0.022 0.000 0.339 2614 Y C 0.300 176.174 175.900 -0.043 0.000 0.992 2614 Y CA -0.428 57.699 58.100 0.045 0.000 1.100 2614 Y CB 2.025 40.511 38.460 0.044 0.000 1.192 2614 Y HN 0.597 nan 8.280 nan 0.000 0.458 2615 S N 3.182 118.910 115.700 0.048 0.000 2.429 2615 S HA 0.694 5.149 4.470 -0.025 0.000 0.302 2615 S C -1.060 173.457 174.600 -0.139 0.000 1.115 2615 S CA -0.529 57.631 58.200 -0.067 0.000 1.095 2615 S CB 0.083 63.244 63.200 -0.065 0.000 0.987 2615 S HN 0.427 nan 8.310 nan 0.000 0.474 2616 V N 4.629 124.327 119.914 -0.360 0.000 2.513 2616 V HA 0.661 4.766 4.120 -0.025 0.000 0.299 2616 V C -0.113 175.753 176.094 -0.381 0.000 1.035 2616 V CA -0.620 61.394 62.300 -0.477 0.000 0.889 2616 V CB 1.878 33.064 31.823 -1.063 0.000 0.988 2616 V HN 0.889 nan 8.190 nan 0.000 0.440 2617 S N 3.233 118.825 115.700 -0.178 0.000 2.547 2617 S HA 0.831 5.286 4.470 -0.025 0.000 0.281 2617 S C -1.292 173.307 174.600 -0.002 0.000 1.118 2617 S CA -0.637 57.480 58.200 -0.138 0.000 0.947 2617 S CB 1.646 64.775 63.200 -0.118 0.000 1.053 2617 S HN 0.779 nan 8.310 nan 0.000 0.482 2618 Y N 0.570 120.840 120.300 -0.049 0.000 2.615 2618 Y HA 0.893 5.431 4.550 -0.019 0.000 0.341 2618 Y C -1.646 174.222 175.900 -0.053 0.000 1.089 2618 Y CA -1.590 56.490 58.100 -0.033 0.000 1.049 2618 Y CB 0.912 39.372 38.460 -0.000 0.000 1.296 2618 Y HN 0.481 nan 8.280 nan 0.000 0.470 2619 L N 3.165 124.470 121.223 0.137 0.000 2.409 2619 L HA 0.677 5.002 4.340 -0.025 0.000 0.272 2619 L C -1.829 175.076 176.870 0.058 0.000 0.980 2619 L CA -0.871 53.988 54.840 0.030 0.000 0.826 2619 L CB 1.674 43.742 42.059 0.014 0.000 1.268 2619 L HN 0.801 nan 8.230 nan 0.000 0.407 2620 L N 4.425 125.645 121.223 -0.005 0.000 2.342 2620 L HA 0.568 4.893 4.340 -0.025 0.000 0.271 2620 L C 0.545 177.420 176.870 0.009 0.000 1.008 2620 L CA -0.616 54.187 54.840 -0.062 0.000 0.818 2620 L CB 2.092 43.948 42.059 -0.340 0.000 1.296 2620 L HN 0.677 nan 8.230 nan 0.000 0.427 2621 K N -0.265 120.179 120.400 0.073 0.000 2.367 2621 K HA 0.172 4.477 4.320 -0.025 0.000 0.195 2621 K C -0.513 176.151 176.600 0.107 0.000 1.060 2621 K CA 0.237 56.573 56.287 0.082 0.000 1.022 2621 K CB 0.710 33.257 32.500 0.079 0.000 0.894 2621 K HN 0.533 nan 8.250 nan 0.000 0.540 2622 D N 0.998 121.502 120.400 0.175 0.000 2.819 2622 D HA 0.100 4.724 4.640 -0.025 0.000 0.232 2622 D C -1.435 175.006 176.300 0.235 0.000 1.160 2622 D CA -0.507 53.598 54.000 0.176 0.000 0.858 2622 D CB 1.810 42.703 40.800 0.154 0.000 1.610 2622 D HN 0.121 nan 8.370 nan 0.000 0.481 2623 K N 0.565 121.060 120.400 0.157 0.000 2.319 2623 K HA 0.582 4.887 4.320 -0.025 0.000 0.265 2623 K C 0.506 177.194 176.600 0.146 0.000 1.000 2623 K CA -0.345 56.039 56.287 0.162 0.000 0.943 2623 K CB 0.687 33.250 32.500 0.106 0.000 0.950 2623 K HN 0.478 nan 8.250 nan 0.000 0.485 2624 G N 0.326 109.220 108.800 0.156 0.000 2.346 2624 G HA2 -0.071 3.874 3.960 -0.025 0.000 0.294 2624 G HA3 -0.071 3.874 3.960 -0.025 0.000 0.294 2624 G C -1.777 173.178 174.900 0.091 0.000 1.294 2624 G CA -0.823 44.308 45.100 0.051 0.000 0.962 2624 G HN 0.747 nan 8.290 nan 0.000 0.508 2625 E N -0.387 119.794 120.200 -0.033 0.000 2.197 2625 E HA 0.620 4.955 4.350 -0.025 0.000 0.281 2625 E C -1.066 175.465 176.600 -0.115 0.000 0.995 2625 E CA -0.530 55.882 56.400 0.021 0.000 0.808 2625 E CB 0.796 30.501 29.700 0.008 0.000 1.093 2625 E HN 0.387 nan 8.360 nan 0.000 0.394 2626 Y N 0.915 121.213 120.300 -0.002 0.000 2.549 2626 Y HA 0.339 4.874 4.550 -0.024 0.000 0.339 2626 Y C 0.079 175.983 175.900 0.007 0.000 1.053 2626 Y CA -0.778 57.312 58.100 -0.016 0.000 1.105 2626 Y CB 2.359 40.794 38.460 -0.042 0.000 1.258 2626 Y HN 0.293 nan 8.280 nan 0.000 0.478 2627 T N 3.431 118.100 114.554 0.191 0.000 2.786 2627 T HA 0.403 4.738 4.350 -0.025 0.000 0.283 2627 T C -1.324 173.445 174.700 0.115 0.000 0.992 2627 T CA -0.493 61.691 62.100 0.141 0.000 0.954 2627 T CB 0.613 69.565 68.868 0.140 0.000 0.934 2627 T HN 0.371 nan 8.240 nan 0.000 0.440 2628 L N 5.592 126.861 121.223 0.076 0.000 2.264 2628 L HA 0.699 5.024 4.340 -0.025 0.000 0.289 2628 L C -0.952 176.001 176.870 0.137 0.000 1.044 2628 L CA -0.331 54.526 54.840 0.029 0.000 0.807 2628 L CB 0.842 42.836 42.059 -0.108 0.000 1.192 2628 L HN 0.407 nan 8.230 nan 0.000 0.425 2629 V N 5.962 125.955 119.914 0.132 0.000 2.417 2629 V HA 0.574 4.679 4.120 -0.025 0.000 0.291 2629 V C -0.574 175.626 176.094 0.176 0.000 1.024 2629 V CA -0.598 61.813 62.300 0.186 0.000 0.861 2629 V CB 1.908 33.822 31.823 0.151 0.000 0.985 2629 V HN 0.539 nan 8.190 nan 0.000 0.436 2630 V N 5.473 125.522 119.914 0.225 0.000 2.409 2630 V HA 0.501 4.606 4.120 -0.025 0.000 0.290 2630 V C -0.259 175.921 176.094 0.143 0.000 1.017 2630 V CA -0.892 61.526 62.300 0.198 0.000 0.841 2630 V CB 1.589 33.571 31.823 0.265 0.000 1.003 2630 V HN 0.816 nan 8.190 nan 0.000 0.426 2631 K N 4.323 124.760 120.400 0.062 0.000 2.270 2631 K HA 0.477 4.782 4.320 -0.025 0.000 0.255 2631 K C -1.306 175.351 176.600 0.096 0.000 0.936 2631 K CA -0.603 55.685 56.287 0.003 0.000 0.809 2631 K CB 2.827 35.242 32.500 -0.141 0.000 1.131 2631 K HN 0.773 nan 8.250 nan 0.000 0.427 2632 W N 2.278 123.518 121.300 -0.099 0.000 2.475 2632 W HA 0.275 4.919 4.660 -0.027 0.000 0.320 2632 W C 0.023 176.482 176.519 -0.101 0.000 1.022 2632 W CA -0.403 56.882 57.345 -0.100 0.000 1.240 2632 W CB 1.465 30.899 29.460 -0.044 0.000 1.328 2632 W HN 0.909 nan 8.180 nan 0.000 0.439 2633 G N 6.250 114.669 108.800 -0.636 0.000 2.356 2633 G HA2 -0.371 3.574 3.960 -0.025 0.000 0.296 2633 G HA3 -0.371 3.574 3.960 -0.025 0.000 0.296 2633 G C 0.432 175.232 174.900 -0.166 0.000 1.022 2633 G CA 0.869 45.695 45.100 -0.458 0.000 0.961 2633 G HN 1.022 nan 8.290 nan 0.000 0.510 2634 H N -2.344 116.634 119.070 -0.153 0.000 3.395 2634 H HA -0.131 4.408 4.556 -0.028 0.000 0.222 2634 H C 0.500 175.753 175.328 -0.126 0.000 1.099 2634 H CA 1.836 57.807 56.048 -0.128 0.000 1.182 2634 H CB -1.056 28.638 29.762 -0.114 0.000 1.188 2634 H HN 0.731 nan 8.280 nan 0.000 0.317 2635 E N 0.940 121.132 120.200 -0.013 0.000 2.195 2635 E HA 0.288 4.623 4.350 -0.025 0.000 0.271 2635 E C -0.126 176.474 176.600 0.000 0.000 0.923 2635 E CA -0.766 55.634 56.400 -0.001 0.000 0.790 2635 E CB 1.196 30.936 29.700 0.067 0.000 1.155 2635 E HN 0.332 nan 8.360 nan 0.000 0.402 2636 H N 1.257 120.356 119.070 0.049 0.000 2.964 2636 H HA 0.057 4.591 4.556 -0.036 0.000 0.328 2636 H C 0.668 176.025 175.328 0.048 0.000 1.030 2636 H CA -0.004 56.063 56.048 0.033 0.000 1.445 2636 H CB 0.195 29.945 29.762 -0.020 0.000 1.449 2636 H HN 0.396 nan 8.280 nan 0.000 0.581 2637 I N 1.729 122.412 120.570 0.189 0.000 3.004 2637 I HA 0.278 4.433 4.170 -0.025 0.000 0.287 2637 I C -2.243 173.915 176.117 0.070 0.000 1.144 2637 I CA -2.362 59.018 61.300 0.132 0.000 1.353 2637 I CB 0.364 38.443 38.000 0.132 0.000 1.417 2637 I HN 0.320 nan 8.210 nan 0.000 0.602 2638 P HA 0.119 nan 4.420 nan 0.000 0.263 2638 P C 0.648 177.912 177.300 -0.059 0.000 1.195 2638 P CA 1.098 64.194 63.100 -0.007 0.000 0.762 2638 P CB 0.684 32.392 31.700 0.013 0.000 0.799 2639 G N 1.844 110.513 108.800 -0.218 0.000 2.279 2639 G HA2 -0.232 3.713 3.960 -0.025 0.000 0.223 2639 G HA3 -0.232 3.713 3.960 -0.025 0.000 0.223 2639 G C 0.488 174.681 174.900 -1.178 0.000 1.015 2639 G CA 0.140 44.926 45.100 -0.523 0.000 0.621 2639 G HN 0.753 nan 8.290 nan 0.000 0.506 2640 S N 3.101 118.343 115.700 -0.763 0.000 2.565 2640 S HA 0.627 5.082 4.470 -0.025 0.000 0.274 2640 S C -2.045 172.216 174.600 -0.565 0.000 1.309 2640 S CA -0.712 57.142 58.200 -0.577 0.000 1.043 2640 S CB 1.323 64.552 63.200 0.047 0.000 0.939 2640 S HN 0.352 nan 8.310 nan 0.000 0.504 2641 P HA 0.240 nan 4.420 nan 0.000 0.279 2641 P C -1.403 175.713 177.300 -0.307 0.000 1.239 2641 P CA -0.274 62.656 63.100 -0.284 0.000 0.789 2641 P CB 0.265 31.855 31.700 -0.184 0.000 0.933 2642 Y N 0.852 121.103 120.300 -0.081 0.000 2.334 2642 Y HA 0.369 4.904 4.550 -0.025 0.000 0.328 2642 Y C 1.523 177.390 175.900 -0.055 0.000 1.130 2642 Y CA -0.490 57.558 58.100 -0.086 0.000 1.163 2642 Y CB 1.452 39.829 38.460 -0.138 0.000 1.207 2642 Y HN 0.092 nan 8.280 nan 0.000 0.471 2643 R N 2.139 122.711 120.500 0.120 0.000 2.234 2643 R HA 0.460 4.785 4.340 -0.025 0.000 0.324 2643 R C -1.352 175.003 176.300 0.092 0.000 1.054 2643 R CA -0.530 55.622 56.100 0.086 0.000 0.912 2643 R CB 0.917 31.250 30.300 0.055 0.000 1.030 2643 R HN 0.391 nan 8.270 nan 0.000 0.455 2644 V N 4.707 124.682 119.914 0.101 0.000 2.417 2644 V HA 0.279 4.384 4.120 -0.025 0.000 0.291 2644 V C -0.075 176.103 176.094 0.141 0.000 1.024 2644 V CA -0.758 61.596 62.300 0.091 0.000 0.861 2644 V CB 1.977 33.834 31.823 0.056 0.000 0.985 2644 V HN 0.423 nan 8.190 nan 0.000 0.436 2645 V N 5.872 125.844 119.914 0.097 0.000 2.398 2645 V HA 0.468 4.573 4.120 -0.025 0.000 0.286 2645 V C -0.189 175.965 176.094 0.100 0.000 1.026 2645 V CA -0.531 61.839 62.300 0.116 0.000 0.868 2645 V CB 1.933 33.809 31.823 0.088 0.000 0.982 2645 V HN 0.607 nan 8.190 nan 0.000 0.443 2646 V N 7.956 127.967 119.914 0.161 0.000 2.384 2646 V HA 0.442 4.547 4.120 -0.025 0.000 0.287 2646 V C -1.854 174.340 176.094 0.168 0.000 1.020 2646 V CA -1.424 60.964 62.300 0.147 0.000 0.850 2646 V CB 1.782 33.708 31.823 0.171 0.000 0.987 2646 V HN 0.754 nan 8.190 nan 0.000 0.436 2647 P HA 0.000 nan 4.420 nan 0.000 0.216 2647 P CA 0.000 63.188 63.100 0.146 0.000 0.800 2647 P CB 0.000 31.793 31.700 0.155 0.000 0.726