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_A 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 0.000 176.516 176.600 -0.140 0.000 0.988 2559 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 2559 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 2560 V N 1.840 121.628 119.914 -0.209 0.000 2.583 2560 V HA 0.391 4.496 4.120 -0.025 0.000 0.287 2560 V C -0.043 175.994 176.094 -0.095 0.000 1.051 2560 V CA -0.530 61.618 62.300 -0.254 0.000 1.010 2560 V CB 1.555 33.133 31.823 -0.408 0.000 0.988 2560 V HN -0.101 nan 8.190 nan 0.000 0.478 2561 V N 3.885 123.766 119.914 -0.055 0.000 2.525 2561 V HA 0.742 4.847 4.120 -0.025 0.000 0.299 2561 V C 0.176 176.300 176.094 0.050 0.000 1.034 2561 V CA -0.508 61.796 62.300 0.008 0.000 0.863 2561 V CB 1.671 33.497 31.823 0.005 0.000 0.999 2561 V HN 1.020 nan 8.190 nan 0.000 0.423 2562 A N 5.341 128.213 122.820 0.086 0.000 2.312 2562 A HA 0.927 5.233 4.320 -0.025 0.000 0.328 2562 A C -0.353 177.272 177.584 0.069 0.000 1.158 2562 A CA -0.628 51.475 52.037 0.110 0.000 0.821 2562 A CB 1.132 20.184 19.000 0.087 0.000 1.170 2562 A HN 0.749 nan 8.150 nan 0.000 0.490 2563 K N 0.251 120.707 120.400 0.094 0.000 2.523 2563 K HA 0.669 4.974 4.320 -0.025 0.000 0.257 2563 K C -0.567 176.092 176.600 0.097 0.000 0.932 2563 K CA -0.268 56.057 56.287 0.064 0.000 0.812 2563 K CB 2.664 35.201 32.500 0.061 0.000 1.326 2563 K HN 1.672 nan 8.250 nan 0.000 0.433 2564 G N 0.814 109.645 108.800 0.052 0.000 2.317 2564 G HA2 -0.038 3.908 3.960 -0.025 0.000 0.445 2564 G HA3 -0.038 3.908 3.960 -0.025 0.000 0.445 2564 G C 0.048 174.973 174.900 0.041 0.000 1.486 2564 G CA -1.001 44.146 45.100 0.080 0.000 0.991 2564 G HN 0.496 nan 8.290 nan 0.000 0.660 2565 L N 0.841 122.094 121.223 0.050 0.000 2.187 2565 L HA 0.011 4.337 4.340 -0.025 0.000 0.213 2565 L C 2.896 179.783 176.870 0.028 0.000 1.100 2565 L CA 1.902 56.762 54.840 0.032 0.000 0.765 2565 L CB -0.233 41.853 42.059 0.046 0.000 0.904 2565 L HN 0.839 nan 8.230 nan 0.000 0.437 2566 G N -0.524 108.334 108.800 0.096 0.000 2.625 2566 G HA2 -0.142 3.803 3.960 -0.025 0.000 0.214 2566 G HA3 -0.142 3.803 3.960 -0.025 0.000 0.214 2566 G C 1.488 176.439 174.900 0.084 0.000 1.132 2566 G CA 0.083 45.295 45.100 0.186 0.000 0.782 2566 G HN 0.300 nan 8.290 nan 0.000 0.538 2567 L N 0.878 121.971 121.223 -0.216 0.000 2.465 2567 L HA 0.056 4.381 4.340 -0.025 0.000 0.224 2567 L C 2.429 179.147 176.870 -0.254 0.000 1.145 2567 L CA 1.295 55.784 54.840 -0.585 0.000 0.834 2567 L CB 0.118 41.719 42.059 -0.764 0.000 0.944 2567 L HN 0.428 nan 8.230 nan 0.000 0.451 2568 S N -3.772 111.873 115.700 -0.093 0.000 2.661 2568 S HA 0.223 4.678 4.470 -0.025 0.000 0.275 2568 S C 0.328 174.906 174.600 -0.037 0.000 1.075 2568 S CA -0.607 57.576 58.200 -0.028 0.000 1.251 2568 S CB 0.703 63.898 63.200 -0.008 0.000 1.167 2568 S HN -0.046 nan 8.310 nan 0.000 0.648 2569 K N 1.527 121.891 120.400 -0.059 0.000 2.443 2569 K HA 0.883 5.189 4.320 -0.025 0.000 0.252 2569 K C -1.114 175.334 176.600 -0.254 0.000 0.933 2569 K CA -0.135 56.043 56.287 -0.182 0.000 0.792 2569 K CB 1.974 34.379 32.500 -0.158 0.000 1.185 2569 K HN 0.343 nan 8.250 nan 0.000 0.425 2570 A N 2.414 124.962 122.820 -0.453 0.000 2.594 2570 A HA 0.788 5.094 4.320 -0.025 0.000 0.295 2570 A C -1.959 175.245 177.584 -0.634 0.000 1.071 2570 A CA -0.710 51.062 52.037 -0.440 0.000 0.685 2570 A CB 1.142 20.039 19.000 -0.173 0.000 1.285 2570 A HN 0.532 nan 8.150 nan 0.000 0.405 2571 Y N -0.067 120.196 120.300 -0.062 0.000 2.477 2571 Y HA 0.485 5.020 4.550 -0.024 0.000 0.347 2571 Y C 0.327 176.202 175.900 -0.041 0.000 0.981 2571 Y CA -0.974 57.106 58.100 -0.033 0.000 1.033 2571 Y CB 1.941 40.382 38.460 -0.031 0.000 1.245 2571 Y HN 0.449 nan 8.280 nan 0.000 0.455 2572 V N 2.851 122.847 119.914 0.137 0.000 2.584 2572 V HA 0.195 4.301 4.120 -0.025 0.000 0.303 2572 V C 1.098 177.230 176.094 0.063 0.000 1.035 2572 V CA 1.892 64.240 62.300 0.079 0.000 1.172 2572 V CB 0.027 31.901 31.823 0.084 0.000 0.896 2572 V HN 1.158 nan 8.190 nan 0.000 0.486 2573 G N 3.866 112.687 108.800 0.034 0.000 2.205 2573 G HA2 -0.264 3.682 3.960 -0.025 0.000 0.261 2573 G HA3 -0.264 3.682 3.960 -0.025 0.000 0.261 2573 G C 0.120 175.024 174.900 0.007 0.000 0.980 2573 G CA 0.428 45.540 45.100 0.021 0.000 0.632 2573 G HN 0.856 nan 8.290 nan 0.000 0.533 2574 Q N 0.924 120.731 119.800 0.012 0.000 2.322 2574 Q HA 0.636 4.961 4.340 -0.025 0.000 0.265 2574 Q C 0.118 176.086 176.000 -0.053 0.000 0.985 2574 Q CA -0.661 55.142 55.803 -0.000 0.000 0.849 2574 Q CB 0.704 29.471 28.738 0.048 0.000 1.274 2574 Q HN 0.329 nan 8.270 nan 0.000 0.449 2575 K N 1.887 122.243 120.400 -0.075 0.000 2.451 2575 K HA 0.170 4.475 4.320 -0.025 0.000 0.280 2575 K C -0.486 175.996 176.600 -0.197 0.000 1.020 2575 K CA 0.170 56.372 56.287 -0.141 0.000 1.008 2575 K CB 0.680 33.121 32.500 -0.098 0.000 0.917 2575 K HN 0.509 nan 8.250 nan 0.000 0.478 2576 S N 1.651 117.103 115.700 -0.414 0.000 2.472 2576 S HA 0.455 4.910 4.470 -0.025 0.000 0.303 2576 S C -0.958 173.429 174.600 -0.356 0.000 1.099 2576 S CA -0.641 57.278 58.200 -0.468 0.000 1.077 2576 S CB 0.980 63.637 63.200 -0.904 0.000 1.031 2576 S HN 0.496 nan 8.310 nan 0.000 0.487 2577 S N 3.032 118.672 115.700 -0.101 0.000 2.570 2577 S HA 0.883 5.339 4.470 -0.025 0.000 0.286 2577 S C -1.197 173.494 174.600 0.153 0.000 1.099 2577 S CA -0.677 57.505 58.200 -0.030 0.000 0.913 2577 S CB 1.197 64.361 63.200 -0.059 0.000 1.085 2577 S HN 0.737 nan 8.310 nan 0.000 0.480 2578 F N -1.113 118.849 119.950 0.020 0.000 2.745 2578 F HA 0.861 5.371 4.527 -0.028 0.000 0.316 2578 F C -0.533 175.281 175.800 0.023 0.000 1.155 2578 F CA -1.000 57.003 58.000 0.005 0.000 0.937 2578 F CB 0.909 39.892 39.000 -0.027 0.000 1.361 2578 F HN 0.553 nan 8.300 nan 0.000 0.472 2579 T N -0.753 113.929 114.554 0.212 0.000 2.924 2579 T HA 0.817 5.152 4.350 -0.025 0.000 0.291 2579 T C -1.493 173.355 174.700 0.247 0.000 1.045 2579 T CA -0.846 61.327 62.100 0.121 0.000 1.015 2579 T CB 1.688 70.603 68.868 0.078 0.000 1.103 2579 T HN 0.794 nan 8.240 nan 0.000 0.496 2580 V N 2.017 122.054 119.914 0.204 0.000 2.482 2580 V HA 0.463 4.568 4.120 -0.025 0.000 0.295 2580 V C -0.952 175.250 176.094 0.180 0.000 1.026 2580 V CA -0.785 61.636 62.300 0.202 0.000 0.856 2580 V CB 1.544 33.485 31.823 0.196 0.000 1.001 2580 V HN 1.060 nan 8.190 nan 0.000 0.424 2581 D N 3.437 123.889 120.400 0.086 0.000 2.412 2581 D HA 0.301 4.927 4.640 -0.025 0.000 0.224 2581 D C 0.284 176.552 176.300 -0.052 0.000 1.093 2581 D CA -0.213 53.813 54.000 0.043 0.000 0.850 2581 D CB 1.300 42.111 40.800 0.018 0.000 1.046 2581 D HN 0.555 nan 8.370 nan 0.000 0.507 2582 C N 2.550 121.824 119.300 -0.043 0.000 2.778 2582 C HA 0.084 4.529 4.460 -0.025 0.000 0.294 2582 C C 2.266 177.179 174.990 -0.128 0.000 1.331 2582 C CA 0.116 58.975 59.018 -0.264 0.000 1.741 2582 C CB -1.526 25.987 27.740 -0.379 0.000 2.106 2582 C HN 0.713 nan 8.230 nan 0.000 0.603 2583 S N 1.184 116.858 115.700 -0.042 0.000 2.419 2583 S HA -0.112 4.344 4.470 -0.025 0.000 0.233 2583 S C 1.486 176.077 174.600 -0.015 0.000 1.016 2583 S CA 1.262 59.458 58.200 -0.006 0.000 0.974 2583 S CB -0.180 63.021 63.200 0.002 0.000 0.786 2583 S HN 0.553 nan 8.310 nan 0.000 0.492 2584 K N 1.378 121.750 120.400 -0.047 0.000 2.374 2584 K HA 0.505 4.810 4.320 -0.025 0.000 0.196 2584 K C 0.674 177.256 176.600 -0.030 0.000 1.023 2584 K CA 0.390 56.660 56.287 -0.029 0.000 1.103 2584 K CB 0.270 32.752 32.500 -0.030 0.000 0.848 2584 K HN 0.513 nan 8.250 nan 0.000 0.528 2585 A N 0.437 123.215 122.820 -0.071 0.000 2.263 2585 A HA 0.724 5.030 4.320 -0.025 0.000 0.318 2585 A C 0.764 178.456 177.584 0.180 0.000 1.111 2585 A CA -0.126 51.909 52.037 -0.003 0.000 0.901 2585 A CB 0.336 19.132 19.000 -0.341 0.000 1.280 2585 A HN 0.174 nan 8.150 nan 0.000 0.503 2586 G N -0.905 108.117 108.800 0.369 0.000 2.666 2586 G HA2 0.327 4.272 3.960 -0.025 0.000 0.207 2586 G HA3 0.327 4.272 3.960 -0.025 0.000 0.207 2586 G C -0.082 175.048 174.900 0.385 0.000 1.481 2586 G CA -0.392 44.890 45.100 0.304 0.000 1.071 2586 G HN 0.609 nan 8.290 nan 0.000 0.572 2587 N N 1.377 120.189 118.700 0.185 0.000 2.546 2587 N HA 0.119 4.844 4.740 -0.025 0.000 0.286 2587 N C -0.061 175.391 175.510 -0.096 0.000 1.259 2587 N CA -0.259 52.849 53.050 0.097 0.000 0.939 2587 N CB 0.203 38.720 38.487 0.049 0.000 1.243 2587 N HN 0.245 nan 8.380 nan 0.000 0.511 2588 N N 0.835 119.326 118.700 -0.348 0.000 2.366 2588 N HA 0.261 4.986 4.740 -0.025 0.000 0.277 2588 N C -0.307 174.613 175.510 -0.983 0.000 1.275 2588 N CA -0.183 52.360 53.050 -0.845 0.000 0.964 2588 N CB 0.983 38.630 38.487 -1.399 0.000 1.167 2588 N HN 0.117 nan 8.380 nan 0.000 0.568 2589 M N 1.792 120.856 119.600 -0.894 0.000 2.300 2589 M HA 0.306 4.771 4.480 -0.025 0.000 0.348 2589 M C -1.201 174.790 176.300 -0.514 0.000 1.151 2589 M CA -0.843 54.115 55.300 -0.571 0.000 1.046 2589 M CB 1.112 33.477 32.600 -0.393 0.000 1.647 2589 M HN 0.362 nan 8.290 nan 0.000 0.451 2590 L N 5.979 127.070 121.223 -0.221 0.000 2.295 2590 L HA 0.608 4.933 4.340 -0.025 0.000 0.285 2590 L C -1.749 175.059 176.870 -0.103 0.000 1.035 2590 L CA -0.321 54.489 54.840 -0.050 0.000 0.806 2590 L CB 1.169 43.168 42.059 -0.099 0.000 1.214 2590 L HN 0.585 nan 8.230 nan 0.000 0.426 2591 L N 6.209 127.395 121.223 -0.062 0.000 2.408 2591 L HA 0.629 4.955 4.340 -0.025 0.000 0.268 2591 L C -0.933 175.949 176.870 0.019 0.000 0.986 2591 L CA -0.622 54.195 54.840 -0.039 0.000 0.820 2591 L CB 2.014 44.038 42.059 -0.058 0.000 1.303 2591 L HN 0.345 nan 8.230 nan 0.000 0.411 2592 V N 1.251 121.187 119.914 0.036 0.000 2.588 2592 V HA 0.908 5.013 4.120 -0.025 0.000 0.304 2592 V C 0.232 176.362 176.094 0.060 0.000 1.042 2592 V CA -0.515 61.835 62.300 0.083 0.000 0.877 2592 V CB 2.016 33.907 31.823 0.114 0.000 0.996 2592 V HN 0.920 nan 8.190 nan 0.000 0.425 2593 G N 2.349 111.187 108.800 0.064 0.000 2.612 2593 G HA2 0.688 4.633 3.960 -0.025 0.000 0.298 2593 G HA3 0.688 4.633 3.960 -0.025 0.000 0.298 2593 G C -1.751 173.171 174.900 0.037 0.000 1.336 2593 G CA -0.641 44.486 45.100 0.044 0.000 0.953 2593 G HN 0.548 nan 8.290 nan 0.000 0.482 2594 V N 1.526 121.463 119.914 0.038 0.000 2.443 2594 V HA 0.351 4.456 4.120 -0.025 0.000 0.293 2594 V C -0.656 175.557 176.094 0.198 0.000 1.021 2594 V CA -0.744 61.581 62.300 0.041 0.000 0.848 2594 V CB 1.337 33.095 31.823 -0.107 0.000 0.998 2594 V HN 0.886 nan 8.190 nan 0.000 0.424 2595 H N 3.542 122.676 119.070 0.106 0.000 2.556 2595 H HA 0.624 5.165 4.556 -0.024 0.000 0.310 2595 H C 0.245 175.641 175.328 0.114 0.000 1.057 2595 H CA -0.464 55.641 56.048 0.096 0.000 1.264 2595 H CB 1.380 31.173 29.762 0.051 0.000 1.404 2595 H HN 0.806 nan 8.280 nan 0.000 0.462 2596 G N 4.955 113.891 108.800 0.226 0.000 2.335 2596 G HA2 0.165 4.110 3.960 -0.025 0.000 0.316 2596 G HA3 0.165 4.110 3.960 -0.025 0.000 0.316 2596 G C -1.799 172.978 174.900 -0.206 0.000 1.129 2596 G CA -1.421 43.569 45.100 -0.182 0.000 0.899 2596 G HN 0.570 nan 8.290 nan 0.000 0.448 2597 P HA -0.061 nan 4.420 nan 0.000 0.226 2597 P C 0.972 178.199 177.300 -0.123 0.000 1.153 2597 P CA 0.750 63.682 63.100 -0.279 0.000 0.777 2597 P CB 0.788 32.321 31.700 -0.279 0.000 0.794 2598 R N -0.790 119.636 120.500 -0.124 0.000 2.151 2598 R HA 0.223 4.548 4.340 -0.025 0.000 0.121 2598 R C -0.055 176.243 176.300 -0.003 0.000 1.786 2598 R CA 0.022 56.087 56.100 -0.059 0.000 1.534 2598 R CB -0.115 30.136 30.300 -0.081 0.000 1.290 2598 R HN -0.211 nan 8.270 nan 0.000 0.464 2599 T N 4.116 118.678 114.554 0.014 0.000 2.834 2599 T HA 0.256 4.591 4.350 -0.025 0.000 0.298 2599 T C -2.398 172.385 174.700 0.139 0.000 0.966 2599 T CA -0.961 61.186 62.100 0.078 0.000 1.141 2599 T CB 1.278 70.207 68.868 0.102 0.000 0.905 2599 T HN 0.215 nan 8.240 nan 0.000 0.535 2600 P HA 0.125 nan 4.420 nan 0.000 0.270 2600 P C 0.100 177.523 177.300 0.204 0.000 1.223 2600 P CA -0.735 62.466 63.100 0.167 0.000 0.785 2600 P CB 0.350 32.118 31.700 0.114 0.000 0.923 2601 C N 2.560 121.990 119.300 0.217 0.000 2.596 2601 C HA -0.023 4.422 4.460 -0.025 0.000 0.414 2601 C C 2.020 177.081 174.990 0.119 0.000 1.396 2601 C CA 0.244 59.362 59.018 0.166 0.000 1.698 2601 C CB -1.305 26.519 27.740 0.140 0.000 2.572 2601 C HN 0.612 nan 8.230 nan 0.000 0.604 2602 E N 2.026 122.287 120.200 0.101 0.000 2.046 2602 E HA -0.034 4.301 4.350 -0.025 0.000 0.190 2602 E C 0.383 177.024 176.600 0.069 0.000 0.982 2602 E CA 1.212 57.658 56.400 0.077 0.000 0.800 2602 E CB 0.192 29.929 29.700 0.061 0.000 0.756 2602 E HN 0.785 nan 8.360 nan 0.000 0.449 2603 E N -0.173 120.075 120.200 0.079 0.000 2.343 2603 E HA 0.489 4.825 4.350 -0.025 0.000 0.278 2603 E C -1.210 175.453 176.600 0.105 0.000 0.910 2603 E CA -0.421 56.022 56.400 0.073 0.000 0.757 2603 E CB 2.826 32.556 29.700 0.050 0.000 1.218 2603 E HN -0.045 nan 8.360 nan 0.000 0.435 2604 I N 2.808 123.431 120.570 0.088 0.000 2.499 2604 I HA 0.380 4.535 4.170 -0.025 0.000 0.288 2604 I C -1.997 174.155 176.117 0.059 0.000 1.048 2604 I CA -1.006 60.355 61.300 0.101 0.000 1.062 2604 I CB 1.284 39.341 38.000 0.095 0.000 1.238 2604 I HN 0.404 nan 8.210 nan 0.000 0.426 2605 L N 8.824 130.073 121.223 0.044 0.000 2.349 2605 L HA 0.686 5.011 4.340 -0.025 0.000 0.278 2605 L C -1.557 175.316 176.870 0.006 0.000 0.996 2605 L CA -0.428 54.425 54.840 0.022 0.000 0.825 2605 L CB 1.747 43.812 42.059 0.009 0.000 1.243 2605 L HN 0.370 nan 8.230 nan 0.000 0.412 2606 V N 5.159 125.090 119.914 0.027 0.000 2.409 2606 V HA 0.559 4.664 4.120 -0.025 0.000 0.291 2606 V C -0.350 175.806 176.094 0.103 0.000 1.020 2606 V CA -0.697 61.632 62.300 0.047 0.000 0.848 2606 V CB 1.587 33.440 31.823 0.050 0.000 0.990 2606 V HN 0.705 nan 8.190 nan 0.000 0.430 2607 K N 2.919 123.394 120.400 0.124 0.000 2.345 2607 K HA 0.436 4.741 4.320 -0.025 0.000 0.255 2607 K C -0.544 176.160 176.600 0.173 0.000 0.934 2607 K CA -0.710 55.650 56.287 0.122 0.000 0.801 2607 K CB 2.026 34.544 32.500 0.030 0.000 1.137 2607 K HN 0.823 nan 8.250 nan 0.000 0.424 2608 H N 3.271 122.354 119.070 0.021 0.000 2.944 2608 H HA 0.070 4.614 4.556 -0.020 0.000 0.278 2608 H C 0.680 175.878 175.328 -0.216 0.000 1.083 2608 H CA -0.324 55.545 56.048 -0.297 0.000 1.479 2608 H CB 0.889 30.498 29.762 -0.256 0.000 1.486 2608 H HN 0.525 nan 8.280 nan 0.000 0.493 2609 V N 2.276 121.886 119.914 -0.506 0.000 3.649 2609 V HA 0.393 4.498 4.120 -0.025 0.000 0.275 2609 V C 0.791 176.560 176.094 -0.542 0.000 1.281 2609 V CA 0.534 62.590 62.300 -0.407 0.000 1.143 2609 V CB -0.337 31.357 31.823 -0.215 0.000 0.892 2609 V HN 0.996 nan 8.190 nan 0.000 0.441 2610 G N -0.883 107.300 108.800 -1.028 0.000 2.525 2610 G HA2 0.227 4.173 3.960 -0.025 0.000 0.685 2610 G HA3 0.227 4.173 3.960 -0.025 0.000 0.685 2610 G C -0.055 174.692 174.900 -0.256 0.000 1.285 2610 G CA -0.291 44.414 45.100 -0.659 0.000 0.849 2610 G HN 1.211 nan 8.290 nan 0.000 0.653 2611 S N 0.301 115.994 115.700 -0.012 0.000 3.521 2611 S HA -0.255 4.200 4.470 -0.025 0.000 0.328 2611 S C 1.455 176.114 174.600 0.098 0.000 1.165 2611 S CA 1.791 60.022 58.200 0.052 0.000 0.941 2611 S CB -0.656 62.539 63.200 -0.009 0.000 0.951 2611 S HN 2.164 nan 8.310 nan 0.000 0.539 2612 R N -3.094 117.571 120.500 0.276 0.000 3.770 2612 R HA -0.166 4.160 4.340 -0.025 0.000 0.305 2612 R C -0.305 176.013 176.300 0.029 0.000 1.184 2612 R CA 0.762 56.924 56.100 0.104 0.000 0.823 2612 R CB -2.418 27.952 30.300 0.117 0.000 1.285 2612 R HN 0.586 nan 8.270 nan 0.000 0.499 2613 L N 0.755 121.936 121.223 -0.071 0.000 2.325 2613 L HA 0.489 4.814 4.340 -0.025 0.000 0.279 2613 L C -0.204 176.534 176.870 -0.219 0.000 1.054 2613 L CA -0.439 54.369 54.840 -0.052 0.000 0.804 2613 L CB 0.794 42.823 42.059 -0.049 0.000 1.200 2613 L HN 0.018 nan 8.230 nan 0.000 0.436 2614 Y N 1.741 122.081 120.300 0.067 0.000 2.462 2614 Y HA 0.494 5.031 4.550 -0.022 0.000 0.346 2614 Y C 0.076 175.958 175.900 -0.030 0.000 0.976 2614 Y CA -0.606 57.524 58.100 0.050 0.000 1.044 2614 Y CB 2.250 40.751 38.460 0.068 0.000 1.230 2614 Y HN 0.458 nan 8.280 nan 0.000 0.455 2615 S N 1.835 117.579 115.700 0.073 0.000 2.489 2615 S HA 0.804 5.259 4.470 -0.025 0.000 0.291 2615 S C -1.282 173.244 174.600 -0.124 0.000 1.151 2615 S CA -0.458 57.712 58.200 -0.050 0.000 1.082 2615 S CB 0.500 63.668 63.200 -0.053 0.000 1.019 2615 S HN 0.424 nan 8.310 nan 0.000 0.492 2616 V N 3.888 123.590 119.914 -0.354 0.000 2.588 2616 V HA 0.641 4.746 4.120 -0.025 0.000 0.304 2616 V C -0.381 175.497 176.094 -0.361 0.000 1.042 2616 V CA -0.658 61.363 62.300 -0.465 0.000 0.877 2616 V CB 1.994 33.207 31.823 -1.016 0.000 0.996 2616 V HN 0.889 nan 8.190 nan 0.000 0.425 2617 S N 3.300 118.915 115.700 -0.140 0.000 2.536 2617 S HA 0.868 5.324 4.470 -0.025 0.000 0.287 2617 S C -1.353 173.284 174.600 0.062 0.000 1.101 2617 S CA -0.612 57.541 58.200 -0.078 0.000 0.950 2617 S CB 1.704 64.856 63.200 -0.079 0.000 1.056 2617 S HN 0.790 nan 8.310 nan 0.000 0.481 2618 Y N 0.614 120.898 120.300 -0.027 0.000 2.615 2618 Y HA 0.892 5.428 4.550 -0.023 0.000 0.341 2618 Y C -1.670 174.218 175.900 -0.021 0.000 1.089 2618 Y CA -1.595 56.499 58.100 -0.010 0.000 1.049 2618 Y CB 0.914 39.386 38.460 0.019 0.000 1.296 2618 Y HN 0.484 nan 8.280 nan 0.000 0.470 2619 L N 3.020 124.297 121.223 0.091 0.000 2.438 2619 L HA 0.685 5.010 4.340 -0.025 0.000 0.270 2619 L C -1.938 174.958 176.870 0.044 0.000 0.972 2619 L CA -0.791 54.048 54.840 -0.001 0.000 0.831 2619 L CB 1.778 43.840 42.059 0.006 0.000 1.273 2619 L HN 0.812 nan 8.230 nan 0.000 0.405 2620 L N 4.605 125.820 121.223 -0.014 0.000 2.333 2620 L HA 0.595 4.920 4.340 -0.025 0.000 0.269 2620 L C 0.545 177.426 176.870 0.019 0.000 1.010 2620 L CA -0.618 54.198 54.840 -0.041 0.000 0.818 2620 L CB 2.001 43.895 42.059 -0.275 0.000 1.306 2620 L HN 0.751 nan 8.230 nan 0.000 0.430 2621 K N -1.135 119.312 120.400 0.079 0.000 2.373 2621 K HA 0.271 4.576 4.320 -0.025 0.000 0.200 2621 K C -0.418 176.248 176.600 0.110 0.000 1.054 2621 K CA -0.122 56.217 56.287 0.085 0.000 1.065 2621 K CB 0.803 33.350 32.500 0.078 0.000 0.886 2621 K HN 0.458 nan 8.250 nan 0.000 0.546 2622 D N 1.702 122.206 120.400 0.173 0.000 2.645 2622 D HA 0.160 4.785 4.640 -0.025 0.000 0.228 2622 D C -1.333 175.111 176.300 0.240 0.000 1.148 2622 D CA -0.758 53.346 54.000 0.174 0.000 0.860 2622 D CB 1.825 42.714 40.800 0.148 0.000 1.548 2622 D HN 0.221 nan 8.370 nan 0.000 0.460 2623 K N 0.734 121.236 120.400 0.169 0.000 2.180 2623 K HA 0.634 4.940 4.320 -0.025 0.000 0.251 2623 K C 0.488 177.191 176.600 0.171 0.000 1.014 2623 K CA -0.301 56.090 56.287 0.173 0.000 0.913 2623 K CB 0.665 33.229 32.500 0.107 0.000 1.008 2623 K HN 0.529 nan 8.250 nan 0.000 0.490 2624 G N 0.012 108.907 108.800 0.158 0.000 2.334 2624 G HA2 -0.083 3.862 3.960 -0.025 0.000 0.315 2624 G HA3 -0.083 3.862 3.960 -0.025 0.000 0.315 2624 G C -1.783 173.160 174.900 0.072 0.000 1.284 2624 G CA -0.665 44.460 45.100 0.042 0.000 0.985 2624 G HN 0.815 nan 8.290 nan 0.000 0.504 2625 E N -0.427 119.734 120.200 -0.066 0.000 2.197 2625 E HA 0.650 4.986 4.350 -0.025 0.000 0.281 2625 E C -1.093 175.423 176.600 -0.139 0.000 0.995 2625 E CA -0.643 55.748 56.400 -0.015 0.000 0.808 2625 E CB 0.741 30.416 29.700 -0.042 0.000 1.093 2625 E HN 0.425 nan 8.360 nan 0.000 0.394 2626 Y N 1.276 121.562 120.300 -0.025 0.000 2.562 2626 Y HA 0.366 4.901 4.550 -0.026 0.000 0.343 2626 Y C -0.042 175.841 175.900 -0.028 0.000 1.025 2626 Y CA -0.830 57.252 58.100 -0.030 0.000 1.082 2626 Y CB 2.479 40.937 38.460 -0.003 0.000 1.264 2626 Y HN 0.337 nan 8.280 nan 0.000 0.478 2627 T N 3.460 118.098 114.554 0.141 0.000 2.786 2627 T HA 0.394 4.729 4.350 -0.025 0.000 0.283 2627 T C -1.280 173.488 174.700 0.115 0.000 0.992 2627 T CA -0.505 61.658 62.100 0.104 0.000 0.954 2627 T CB 0.660 69.577 68.868 0.081 0.000 0.934 2627 T HN 0.368 nan 8.240 nan 0.000 0.440 2628 L N 5.520 126.790 121.223 0.078 0.000 2.264 2628 L HA 0.667 4.993 4.340 -0.025 0.000 0.289 2628 L C -0.895 176.065 176.870 0.150 0.000 1.044 2628 L CA -0.309 54.549 54.840 0.031 0.000 0.807 2628 L CB 0.759 42.752 42.059 -0.110 0.000 1.192 2628 L HN 0.414 nan 8.230 nan 0.000 0.425 2629 V N 6.012 126.013 119.914 0.145 0.000 2.417 2629 V HA 0.562 4.668 4.120 -0.025 0.000 0.291 2629 V C -0.511 175.703 176.094 0.200 0.000 1.024 2629 V CA -0.604 61.820 62.300 0.205 0.000 0.861 2629 V CB 1.830 33.760 31.823 0.179 0.000 0.985 2629 V HN 0.539 nan 8.190 nan 0.000 0.436 2630 V N 5.495 125.563 119.914 0.257 0.000 2.443 2630 V HA 0.514 4.619 4.120 -0.025 0.000 0.293 2630 V C -0.222 175.978 176.094 0.176 0.000 1.021 2630 V CA -0.874 61.559 62.300 0.222 0.000 0.848 2630 V CB 1.568 33.559 31.823 0.280 0.000 0.998 2630 V HN 0.825 nan 8.190 nan 0.000 0.424 2631 K N 4.002 124.458 120.400 0.095 0.000 2.318 2631 K HA 0.514 4.819 4.320 -0.025 0.000 0.249 2631 K C -1.382 175.284 176.600 0.111 0.000 0.942 2631 K CA -0.672 55.638 56.287 0.039 0.000 0.808 2631 K CB 2.980 35.424 32.500 -0.094 0.000 1.189 2631 K HN 0.763 nan 8.250 nan 0.000 0.428 2632 W N 1.793 123.026 121.300 -0.112 0.000 2.499 2632 W HA 0.268 4.949 4.660 0.035 0.000 0.320 2632 W C -0.051 176.383 176.519 -0.143 0.000 1.010 2632 W CA -0.381 56.890 57.345 -0.123 0.000 1.267 2632 W CB 1.433 30.857 29.460 -0.059 0.000 1.316 2632 W HN 0.909 nan 8.180 nan 0.000 0.431 2633 G N 6.386 114.793 108.800 -0.655 0.000 2.323 2633 G HA2 -0.376 3.569 3.960 -0.025 0.000 0.292 2633 G HA3 -0.376 3.569 3.960 -0.025 0.000 0.292 2633 G C 0.452 175.181 174.900 -0.286 0.000 1.040 2633 G CA 0.838 45.605 45.100 -0.556 0.000 0.942 2633 G HN 1.041 nan 8.290 nan 0.000 0.506 2634 H N -2.474 116.511 119.070 -0.141 0.000 3.366 2634 H HA -0.139 4.375 4.556 -0.070 0.000 0.233 2634 H C 0.559 175.817 175.328 -0.117 0.000 1.102 2634 H CA 1.766 57.742 56.048 -0.121 0.000 1.184 2634 H CB -1.181 28.516 29.762 -0.109 0.000 1.216 2634 H HN 0.709 nan 8.280 nan 0.000 0.317 2635 E N 1.181 121.375 120.200 -0.011 0.000 2.204 2635 E HA 0.270 4.606 4.350 -0.025 0.000 0.276 2635 E C 0.094 176.695 176.600 0.002 0.000 0.974 2635 E CA -0.702 55.701 56.400 0.006 0.000 0.815 2635 E CB 0.922 30.667 29.700 0.076 0.000 1.119 2635 E HN 0.371 nan 8.360 nan 0.000 0.393 2636 H N 1.115 120.221 119.070 0.059 0.000 2.928 2636 H HA 0.039 4.584 4.556 -0.018 0.000 0.338 2636 H C 0.680 176.041 175.328 0.055 0.000 1.047 2636 H CA -0.010 56.064 56.048 0.043 0.000 1.435 2636 H CB 0.218 29.975 29.762 -0.008 0.000 1.428 2636 H HN 0.403 nan 8.280 nan 0.000 0.590 2637 I N 1.633 122.320 120.570 0.196 0.000 3.004 2637 I HA 0.287 4.442 4.170 -0.025 0.000 0.287 2637 I C -2.271 173.888 176.117 0.070 0.000 1.144 2637 I CA -2.357 59.020 61.300 0.128 0.000 1.353 2637 I CB 0.377 38.452 38.000 0.125 0.000 1.417 2637 I HN 0.318 nan 8.210 nan 0.000 0.602 2638 P HA 0.110 nan 4.420 nan 0.000 0.261 2638 P C 0.659 177.924 177.300 -0.059 0.000 1.183 2638 P CA 1.214 64.307 63.100 -0.011 0.000 0.761 2638 P CB 0.681 32.385 31.700 0.007 0.000 0.785 2639 G N 1.929 110.600 108.800 -0.214 0.000 2.284 2639 G HA2 -0.246 3.700 3.960 -0.025 0.000 0.230 2639 G HA3 -0.246 3.700 3.960 -0.025 0.000 0.230 2639 G C 0.519 174.706 174.900 -1.188 0.000 1.021 2639 G CA 0.179 44.963 45.100 -0.526 0.000 0.619 2639 G HN 0.756 nan 8.290 nan 0.000 0.510 2640 S N 3.185 118.420 115.700 -0.776 0.000 2.545 2640 S HA 0.617 5.072 4.470 -0.025 0.000 0.275 2640 S C -2.005 172.224 174.600 -0.618 0.000 1.299 2640 S CA -0.657 57.184 58.200 -0.598 0.000 1.048 2640 S CB 1.338 64.568 63.200 0.050 0.000 0.938 2640 S HN 0.373 nan 8.310 nan 0.000 0.496 2641 P HA 0.227 nan 4.420 nan 0.000 0.279 2641 P C -1.417 175.683 177.300 -0.333 0.000 1.239 2641 P CA -0.300 62.613 63.100 -0.312 0.000 0.789 2641 P CB 0.263 31.848 31.700 -0.192 0.000 0.933 2642 Y N 1.247 121.492 120.300 -0.092 0.000 2.323 2642 Y HA 0.356 4.890 4.550 -0.026 0.000 0.331 2642 Y C 1.500 177.359 175.900 -0.067 0.000 1.092 2642 Y CA -0.415 57.626 58.100 -0.098 0.000 1.150 2642 Y CB 1.338 39.708 38.460 -0.150 0.000 1.200 2642 Y HN 0.100 nan 8.280 nan 0.000 0.472 2643 R N 2.330 122.884 120.500 0.089 0.000 2.221 2643 R HA 0.509 4.835 4.340 -0.025 0.000 0.327 2643 R C -1.341 175.001 176.300 0.070 0.000 1.033 2643 R CA -0.616 55.519 56.100 0.058 0.000 0.887 2643 R CB 0.960 31.273 30.300 0.022 0.000 1.057 2643 R HN 0.376 nan 8.270 nan 0.000 0.455 2644 V N 4.569 124.533 119.914 0.083 0.000 2.407 2644 V HA 0.236 4.341 4.120 -0.025 0.000 0.291 2644 V C -0.190 175.969 176.094 0.109 0.000 1.018 2644 V CA -0.813 61.533 62.300 0.077 0.000 0.842 2644 V CB 1.936 33.804 31.823 0.075 0.000 0.996 2644 V HN 0.452 nan 8.190 nan 0.000 0.426 2645 V N 6.015 125.963 119.914 0.056 0.000 2.350 2645 V HA 0.397 4.502 4.120 -0.025 0.000 0.276 2645 V C -0.005 176.108 176.094 0.031 0.000 1.028 2645 V CA -0.548 61.791 62.300 0.064 0.000 0.860 2645 V CB 1.743 33.586 31.823 0.034 0.000 0.990 2645 V HN 0.601 nan 8.190 nan 0.000 0.453 2646 V N 8.575 128.546 119.914 0.095 0.000 2.370 2646 V HA 0.382 4.487 4.120 -0.025 0.000 0.279 2646 V C -1.620 174.519 176.094 0.075 0.000 1.029 2646 V CA -1.333 60.995 62.300 0.046 0.000 0.870 2646 V CB 1.550 33.437 31.823 0.106 0.000 0.984 2646 V HN 0.747 nan 8.190 nan 0.000 0.451 2647 P HA 0.000 nan 4.420 nan 0.000 0.216 2647 P CA 0.000 63.157 63.100 0.095 0.000 0.800 2647 P CB 0.000 31.776 31.700 0.127 0.000 0.726