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 2axg_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1 I CB 0.000 38.015 38.000 0.026 0.000 1.214 2 Q N 1.063 120.916 119.800 0.089 0.000 2.387 2 Q HA 0.696 5.037 4.340 0.001 0.000 0.273 2 Q C -1.385 174.721 176.000 0.178 0.000 1.089 2 Q CA -0.849 55.057 55.803 0.172 0.000 0.824 2 Q CB 2.943 31.793 28.738 0.186 0.000 1.367 2 Q HN 0.307 nan 8.270 nan 0.000 0.443 3 R N 0.489 121.142 120.500 0.254 0.000 2.513 3 R HA 0.372 4.713 4.340 0.001 0.000 0.301 3 R C -0.703 175.698 176.300 0.167 0.000 0.968 3 R CA -0.494 55.721 56.100 0.191 0.000 0.872 3 R CB 2.179 32.581 30.300 0.170 0.000 1.177 3 R HN 0.472 nan 8.270 nan 0.000 0.444 4 T N 4.051 118.661 114.554 0.094 0.000 2.918 4 T HA 0.239 4.589 4.350 0.001 0.000 0.302 4 T C -2.112 172.568 174.700 -0.033 0.000 1.045 4 T CA -1.418 60.681 62.100 -0.002 0.000 1.114 4 T CB 0.671 69.560 68.868 0.035 0.000 0.965 4 T HN 0.342 nan 8.240 nan 0.000 0.540 5 P HA 0.283 nan 4.420 nan 0.000 0.280 5 P C -0.902 176.389 177.300 -0.015 0.000 1.244 5 P CA -0.469 62.589 63.100 -0.071 0.000 0.784 5 P CB 0.756 32.231 31.700 -0.375 0.000 0.913 6 K N 2.761 123.191 120.400 0.050 0.000 2.144 6 K HA 0.560 4.880 4.320 0.001 0.000 0.270 6 K C 0.022 176.643 176.600 0.035 0.000 1.005 6 K CA -0.548 55.767 56.287 0.048 0.000 0.932 6 K CB 0.748 33.292 32.500 0.072 0.000 1.021 6 K HN 0.458 nan 8.250 nan 0.000 0.462 7 I N 2.054 122.656 120.570 0.054 0.000 2.533 7 I HA 0.220 4.390 4.170 0.001 0.000 0.290 7 I C -0.806 175.400 176.117 0.147 0.000 1.056 7 I CA -0.754 60.592 61.300 0.077 0.000 1.057 7 I CB 2.090 40.111 38.000 0.034 0.000 1.240 7 I HN 0.415 nan 8.210 nan 0.000 0.423 8 Q N 5.072 125.019 119.800 0.245 0.000 2.304 8 Q HA 0.598 4.938 4.340 0.001 0.000 0.270 8 Q C -1.443 174.830 176.000 0.455 0.000 1.035 8 Q CA -0.790 55.207 55.803 0.323 0.000 0.781 8 Q CB 3.635 32.559 28.738 0.310 0.000 1.261 8 Q HN 0.398 nan 8.270 nan 0.000 0.444 9 V N 3.849 124.011 119.914 0.412 0.000 2.417 9 V HA 0.633 4.753 4.120 0.001 0.000 0.291 9 V C -0.949 175.473 176.094 0.547 0.000 1.024 9 V CA -0.565 61.938 62.300 0.338 0.000 0.861 9 V CB 0.389 32.365 31.823 0.256 0.000 0.985 9 V HN 0.761 nan 8.190 nan 0.000 0.436 10 Y N 1.554 121.951 120.300 0.163 0.000 2.818 10 Y HA 0.770 5.320 4.550 0.000 0.000 0.341 10 Y C -0.406 175.481 175.900 -0.022 0.000 1.283 10 Y CA -1.373 56.871 58.100 0.240 0.000 1.075 10 Y CB 0.868 39.454 38.460 0.211 0.000 1.370 10 Y HN 0.534 nan 8.280 nan 0.000 0.448 11 S N 0.490 116.308 115.700 0.197 0.000 2.593 11 S HA 0.486 4.957 4.470 0.001 0.000 0.297 11 S C 0.643 175.331 174.600 0.148 0.000 1.112 11 S CA -0.592 57.640 58.200 0.054 0.000 1.043 11 S CB 2.389 65.751 63.200 0.270 0.000 1.054 11 S HN 1.019 nan 8.310 nan 0.000 0.516 12 R N 0.622 121.134 120.500 0.021 0.000 2.066 12 R HA -0.047 4.293 4.340 0.001 0.000 0.232 12 R C 0.076 176.293 176.300 -0.139 0.000 1.131 12 R CA 1.209 57.233 56.100 -0.126 0.000 0.955 12 R CB -0.184 29.896 30.300 -0.365 0.000 0.851 12 R HN 0.777 nan 8.270 nan 0.000 0.432 13 H N -0.518 118.659 119.070 0.178 0.000 2.651 13 H HA 0.367 4.923 4.556 0.000 0.000 0.353 13 H C -2.296 173.133 175.328 0.169 0.000 1.178 13 H CA -2.898 53.237 56.048 0.145 0.000 1.224 13 H CB 0.964 30.799 29.762 0.123 0.000 1.702 13 H HN 0.036 nan 8.280 nan 0.000 0.550 14 P HA 0.050 nan 4.420 nan 0.000 0.265 14 P C -0.613 176.822 177.300 0.225 0.000 1.193 14 P CA -0.037 63.195 63.100 0.219 0.000 0.765 14 P CB 0.352 32.141 31.700 0.149 0.000 0.823 15 A N 3.654 126.639 122.820 0.275 0.000 2.492 15 A HA 0.126 4.446 4.320 0.001 0.000 0.254 15 A C 0.146 177.828 177.584 0.162 0.000 1.091 15 A CA 0.254 52.463 52.037 0.286 0.000 0.768 15 A CB -0.335 18.963 19.000 0.496 0.000 1.028 15 A HN 0.545 nan 8.150 nan 0.000 0.498 16 E N 2.922 123.179 120.200 0.096 0.000 2.325 16 E HA 0.114 4.465 4.350 0.001 0.000 0.248 16 E C -0.957 175.655 176.600 0.021 0.000 0.912 16 E CA -0.879 55.551 56.400 0.050 0.000 0.782 16 E CB 0.893 30.609 29.700 0.026 0.000 1.264 16 E HN 0.745 nan 8.360 nan 0.000 0.417 17 N N 1.247 119.972 118.700 0.043 0.000 2.219 17 N HA -0.108 4.632 4.740 0.001 0.000 0.263 17 N C 1.157 176.666 175.510 -0.001 0.000 1.269 17 N CA 1.759 54.828 53.050 0.032 0.000 0.831 17 N CB 0.781 39.295 38.487 0.045 0.000 1.059 17 N HN 0.945 nan 8.380 nan 0.000 0.475 18 G N 0.878 109.666 108.800 -0.021 0.000 2.179 18 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 18 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 18 G C 0.190 175.056 174.900 -0.056 0.000 0.977 18 G CA 0.690 45.772 45.100 -0.031 0.000 0.641 18 G HN 0.674 nan 8.290 nan 0.000 0.533 19 K N 0.871 121.223 120.400 -0.081 0.000 2.244 19 K HA 0.598 4.918 4.320 0.001 0.000 0.260 19 K C 0.372 176.876 176.600 -0.160 0.000 0.951 19 K CA -0.119 56.114 56.287 -0.090 0.000 0.826 19 K CB 1.263 33.730 32.500 -0.055 0.000 1.108 19 K HN 0.125 nan 8.250 nan 0.000 0.433 20 S N 3.095 118.710 115.700 -0.141 0.000 2.537 20 S HA 0.072 4.542 4.470 0.001 0.000 0.286 20 S C -0.316 174.190 174.600 -0.157 0.000 1.299 20 S CA -0.091 57.995 58.200 -0.191 0.000 1.067 20 S CB 0.094 63.208 63.200 -0.142 0.000 0.864 20 S HN 0.770 nan 8.310 nan 0.000 0.494 21 N N 2.233 120.783 118.700 -0.250 0.000 3.479 21 N HA 0.531 5.271 4.740 0.001 0.000 0.336 21 N C -1.977 173.509 175.510 -0.040 0.000 1.623 21 N CA -0.561 52.484 53.050 -0.008 0.000 0.759 21 N CB 0.795 39.248 38.487 -0.058 0.000 2.016 21 N HN 0.522 nan 8.380 nan 0.000 0.637 22 F N 0.817 120.908 119.950 0.235 0.000 2.547 22 F HA 0.484 5.011 4.527 0.000 0.000 0.316 22 F C -0.232 175.494 175.800 -0.123 0.000 1.121 22 F CA -0.756 57.315 58.000 0.119 0.000 0.911 22 F CB 1.696 40.683 39.000 -0.022 0.000 1.179 22 F HN 0.203 nan 8.300 nan 0.000 0.443 23 L N 4.798 125.770 121.223 -0.418 0.000 2.275 23 L HA 0.552 4.892 4.340 0.001 0.000 0.288 23 L C -0.933 175.635 176.870 -0.504 0.000 1.046 23 L CA -0.154 54.082 54.840 -1.006 0.000 0.805 23 L CB 0.423 41.471 42.059 -1.686 0.000 1.193 23 L HN 0.460 nan 8.230 nan 0.000 0.426 24 N N 3.645 121.985 118.700 -0.599 0.000 2.314 24 N HA 0.456 5.196 4.740 0.001 0.000 0.304 24 N C -1.514 173.745 175.510 -0.419 0.000 1.073 24 N CA -0.327 52.415 53.050 -0.513 0.000 0.822 24 N CB 1.962 39.892 38.487 -0.929 0.000 1.280 24 N HN 0.645 nan 8.380 nan 0.000 0.489 25 c N 3.286 121.848 118.600 -0.064 0.000 2.383 25 c HA 0.430 5.000 4.570 0.001 0.000 0.330 25 c C -1.190 173.090 174.090 0.318 0.000 1.168 25 c CA -0.743 55.645 56.329 0.098 0.000 1.374 25 c CB -1.132 41.402 42.510 0.041 0.000 2.014 25 c HN 0.687 nan 8.230 nan 0.000 0.439 26 Y N 6.723 127.191 120.300 0.279 0.000 2.342 26 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 26 Y C -0.117 175.948 175.900 0.275 0.000 0.965 26 Y CA -0.642 57.656 58.100 0.330 0.000 1.159 26 Y CB 1.258 39.957 38.460 0.397 0.000 1.157 26 Y HN 0.661 nan 8.280 nan 0.000 0.486 27 V N 3.827 123.709 119.914 -0.054 0.000 2.398 27 V HA 0.896 5.016 4.120 0.001 0.000 0.286 27 V C -0.375 175.715 176.094 -0.008 0.000 1.026 27 V CA -0.287 61.979 62.300 -0.057 0.000 0.868 27 V CB 0.587 32.351 31.823 -0.098 0.000 0.982 27 V HN 0.810 nan 8.190 nan 0.000 0.443 28 S N 2.017 117.746 115.700 0.048 0.000 2.685 28 S HA 0.859 5.329 4.470 0.001 0.000 0.282 28 S C 0.762 175.515 174.600 0.255 0.000 1.159 28 S CA -0.156 58.117 58.200 0.122 0.000 0.833 28 S CB 1.207 64.316 63.200 -0.152 0.000 1.151 28 S HN 2.522 nan 8.310 nan 0.000 0.485 29 G N 0.320 109.203 108.800 0.138 0.000 2.203 29 G HA2 -0.225 3.735 3.960 0.001 0.000 0.263 29 G HA3 -0.225 3.735 3.960 0.001 0.000 0.263 29 G C -0.186 174.810 174.900 0.160 0.000 1.012 29 G CA 0.891 46.058 45.100 0.112 0.000 0.749 29 G HN 1.494 nan 8.290 nan 0.000 0.512 30 F N -1.245 118.760 119.950 0.092 0.000 2.440 30 F HA 0.907 5.434 4.527 0.000 0.000 0.328 30 F C 0.095 176.089 175.800 0.324 0.000 1.070 30 F CA -1.713 56.325 58.000 0.063 0.000 1.011 30 F CB 1.535 40.410 39.000 -0.209 0.000 1.226 30 F HN 0.179 nan 8.300 nan 0.000 0.491 31 H N 1.405 120.735 119.070 0.433 0.000 3.129 31 H HA 0.294 4.850 4.556 0.001 0.000 0.342 31 H C -3.015 172.602 175.328 0.483 0.000 1.092 31 H CA -1.420 54.903 56.048 0.458 0.000 1.310 31 H CB 3.010 32.901 29.762 0.216 0.000 1.932 31 H HN 0.500 nan 8.280 nan 0.000 0.507 32 P HA 0.014 nan 4.420 nan 0.000 0.282 32 P C 0.647 178.057 177.300 0.184 0.000 1.286 32 P CA -0.003 63.200 63.100 0.172 0.000 0.777 32 P CB 0.871 32.626 31.700 0.091 0.000 1.184 33 S N -2.470 113.060 115.700 -0.283 0.000 2.436 33 S HA -0.020 4.450 4.470 0.001 0.000 0.228 33 S C 0.567 175.150 174.600 -0.027 0.000 1.014 33 S CA 0.247 58.146 58.200 -0.503 0.000 0.950 33 S CB -0.832 61.539 63.200 -1.383 0.000 0.784 33 S HN 0.346 nan 8.310 nan 0.000 0.504 34 D N 1.745 122.111 120.400 -0.057 0.000 2.458 34 D HA 0.415 5.056 4.640 0.001 0.000 0.243 34 D C -0.401 175.904 176.300 0.008 0.000 1.146 34 D CA 0.602 54.576 54.000 -0.044 0.000 0.877 34 D CB 0.754 41.501 40.800 -0.088 0.000 1.176 34 D HN 0.408 nan 8.370 nan 0.000 0.461 35 I N 0.790 121.348 120.570 -0.020 0.000 2.842 35 I HA 0.159 4.329 4.170 0.001 0.000 0.297 35 I C -1.434 174.610 176.117 -0.122 0.000 1.380 35 I CA -0.665 60.588 61.300 -0.079 0.000 1.018 35 I CB 2.273 40.119 38.000 -0.257 0.000 1.311 35 I HN 0.122 nan 8.210 nan 0.000 0.439 36 E N 5.764 125.869 120.200 -0.158 0.000 2.155 36 E HA 0.600 4.951 4.350 0.001 0.000 0.264 36 E C -1.851 174.580 176.600 -0.282 0.000 0.886 36 E CA -0.607 55.687 56.400 -0.176 0.000 0.752 36 E CB 1.856 31.484 29.700 -0.120 0.000 1.133 36 E HN 0.398 nan 8.360 nan 0.000 0.414 37 V N 4.746 124.393 119.914 -0.445 0.000 2.487 37 V HA 0.394 4.514 4.120 0.001 0.000 0.298 37 V C -0.656 175.168 176.094 -0.451 0.000 1.028 37 V CA -0.862 61.062 62.300 -0.626 0.000 0.860 37 V CB 1.914 32.915 31.823 -1.369 0.000 0.991 37 V HN 0.690 nan 8.190 nan 0.000 0.427 38 D N 3.986 124.225 120.400 -0.269 0.000 2.619 38 D HA 0.569 5.209 4.640 0.001 0.000 0.241 38 D C -0.759 175.478 176.300 -0.106 0.000 1.087 38 D CA -0.317 53.596 54.000 -0.145 0.000 0.851 38 D CB 2.925 43.670 40.800 -0.091 0.000 1.474 38 D HN 0.300 nan 8.370 nan 0.000 0.478 39 L N 1.926 123.112 121.223 -0.061 0.000 2.307 39 L HA 0.500 4.841 4.340 0.001 0.000 0.282 39 L C -0.272 176.602 176.870 0.006 0.000 1.051 39 L CA -0.669 54.148 54.840 -0.037 0.000 0.804 39 L CB 1.018 43.043 42.059 -0.057 0.000 1.197 39 L HN 0.121 nan 8.230 nan 0.000 0.431 40 L N 3.467 124.716 121.223 0.043 0.000 2.342 40 L HA 0.573 4.913 4.340 0.001 0.000 0.271 40 L C -0.393 176.536 176.870 0.099 0.000 1.008 40 L CA -0.722 54.150 54.840 0.053 0.000 0.818 40 L CB 2.056 44.130 42.059 0.025 0.000 1.296 40 L HN 0.496 nan 8.230 nan 0.000 0.427 41 K N 2.944 123.363 120.400 0.032 0.000 2.507 41 K HA 0.284 4.604 4.320 0.001 0.000 0.253 41 K C -0.644 175.880 176.600 -0.126 0.000 0.969 41 K CA -0.459 55.764 56.287 -0.107 0.000 0.908 41 K CB 0.579 33.084 32.500 0.009 0.000 1.127 41 K HN 0.677 nan 8.250 nan 0.000 0.437 42 N N 3.306 121.903 118.700 -0.173 0.000 2.714 42 N HA -0.205 4.535 4.740 0.001 0.000 0.253 42 N C 0.525 176.005 175.510 -0.050 0.000 1.024 42 N CA 1.378 54.368 53.050 -0.101 0.000 0.726 42 N CB -1.236 37.195 38.487 -0.094 0.000 0.908 42 N HN 1.122 nan 8.380 nan 0.000 0.542 43 G N -0.879 107.901 108.800 -0.034 0.000 2.220 43 G HA2 -0.347 3.613 3.960 0.001 0.000 0.269 43 G HA3 -0.347 3.613 3.960 0.001 0.000 0.269 43 G C -0.111 174.781 174.900 -0.013 0.000 0.977 43 G CA 0.933 46.023 45.100 -0.017 0.000 0.634 43 G HN 0.597 nan 8.290 nan 0.000 0.539 44 E N 0.157 120.349 120.200 -0.014 0.000 2.175 44 E HA 0.420 4.770 4.350 0.001 0.000 0.278 44 E C 0.493 177.095 176.600 0.003 0.000 0.969 44 E CA -0.936 55.460 56.400 -0.006 0.000 0.796 44 E CB 1.196 30.893 29.700 -0.005 0.000 1.104 44 E HN 0.348 nan 8.360 nan 0.000 0.395 45 R N 3.918 124.418 120.500 0.000 0.000 2.458 45 R HA 0.050 4.390 4.340 0.001 0.000 0.303 45 R C -0.326 175.981 176.300 0.011 0.000 1.013 45 R CA -0.054 56.047 56.100 0.001 0.000 1.026 45 R CB 0.145 30.440 30.300 -0.008 0.000 0.948 45 R HN 0.512 nan 8.270 nan 0.000 0.417 46 I N 4.430 125.012 120.570 0.019 0.000 2.556 46 I HA -0.071 4.099 4.170 0.001 0.000 0.284 46 I C 1.560 177.685 176.117 0.014 0.000 1.114 46 I CA 0.233 61.550 61.300 0.028 0.000 1.418 46 I CB 1.294 39.315 38.000 0.036 0.000 1.394 46 I HN 0.836 nan 8.210 nan 0.000 0.552 47 E N 5.299 125.507 120.200 0.014 0.000 2.006 47 E HA -0.084 4.266 4.350 0.001 0.000 0.192 47 E C 0.313 176.917 176.600 0.006 0.000 0.993 47 E CA 0.900 57.306 56.400 0.009 0.000 0.808 47 E CB 0.360 30.066 29.700 0.009 0.000 0.764 47 E HN 0.349 nan 8.360 nan 0.000 0.449 48 K N 1.508 121.909 120.400 0.003 0.000 2.278 48 K HA 0.196 4.517 4.320 0.001 0.000 0.289 48 K C -1.049 175.535 176.600 -0.026 0.000 1.080 48 K CA 0.006 56.289 56.287 -0.007 0.000 0.934 48 K CB 1.108 33.606 32.500 -0.003 0.000 1.093 48 K HN -0.024 nan 8.250 nan 0.000 0.459 49 V N 3.013 122.905 119.914 -0.036 0.000 2.733 49 V HA 0.263 4.384 4.120 0.001 0.000 0.306 49 V C -0.139 175.876 176.094 -0.132 0.000 1.084 49 V CA -0.926 61.329 62.300 -0.075 0.000 0.905 49 V CB 2.297 34.125 31.823 0.008 0.000 1.010 49 V HN 0.615 nan 8.190 nan 0.000 0.424 50 E N 3.595 123.550 120.200 -0.408 0.000 2.264 50 E HA 0.685 5.035 4.350 0.001 0.000 0.260 50 E C -1.276 174.930 176.600 -0.657 0.000 0.961 50 E CA -0.803 55.279 56.400 -0.530 0.000 0.834 50 E CB 2.273 31.573 29.700 -0.667 0.000 1.230 50 E HN 0.902 nan 8.360 nan 0.000 0.412 51 H N -1.888 116.878 119.070 -0.507 0.000 3.016 51 H HA 0.338 4.895 4.556 0.001 0.000 0.362 51 H C -0.730 174.547 175.328 -0.086 0.000 1.233 51 H CA -0.941 54.831 56.048 -0.459 0.000 1.124 51 H CB 0.902 29.989 29.762 -1.126 0.000 1.850 51 H HN 0.547 nan 8.280 nan 0.000 0.549 52 S N 1.018 116.760 115.700 0.070 0.000 2.617 52 S HA 0.087 4.557 4.470 0.001 0.000 0.259 52 S C -0.146 174.465 174.600 0.019 0.000 1.301 52 S CA -0.640 57.600 58.200 0.066 0.000 0.984 52 S CB 0.466 63.763 63.200 0.162 0.000 0.954 52 S HN 0.599 nan 8.310 nan 0.000 0.572 53 D N 0.786 121.195 120.400 0.014 0.000 2.304 53 D HA 0.232 4.873 4.640 0.001 0.000 0.250 53 D C 0.053 176.371 176.300 0.030 0.000 1.107 53 D CA -0.422 53.587 54.000 0.015 0.000 0.885 53 D CB 0.754 41.551 40.800 -0.005 0.000 1.192 53 D HN 0.482 nan 8.370 nan 0.000 0.436 54 L N 2.036 123.287 121.223 0.047 0.000 2.601 54 L HA 0.057 4.398 4.340 0.001 0.000 0.277 54 L C 0.089 176.951 176.870 -0.013 0.000 1.219 54 L CA 1.112 55.969 54.840 0.028 0.000 0.915 54 L CB 0.091 42.166 42.059 0.026 0.000 1.160 54 L HN 0.272 nan 8.230 nan 0.000 0.494 55 S N 3.685 119.285 115.700 -0.165 0.000 2.671 55 S HA 0.857 5.327 4.470 0.001 0.000 0.277 55 S C -1.168 173.195 174.600 -0.395 0.000 1.165 55 S CA -0.497 57.504 58.200 -0.332 0.000 0.822 55 S CB 0.870 63.780 63.200 -0.483 0.000 1.150 55 S HN 0.548 nan 8.310 nan 0.000 0.479 56 F N -0.352 119.426 119.950 -0.286 0.000 2.643 56 F HA 0.851 5.378 4.527 0.001 0.000 0.314 56 F C -0.053 175.788 175.800 0.069 0.000 1.096 56 F CA -0.928 56.951 58.000 -0.202 0.000 0.953 56 F CB 0.842 39.627 39.000 -0.359 0.000 1.345 56 F HN 0.395 nan 8.300 nan 0.000 0.468 57 S N 0.290 116.182 115.700 0.320 0.000 2.671 57 S HA 0.306 4.777 4.470 0.001 0.000 0.272 57 S C 0.833 175.417 174.600 -0.026 0.000 1.174 57 S CA -0.954 57.336 58.200 0.151 0.000 1.004 57 S CB 1.054 64.321 63.200 0.112 0.000 1.077 57 S HN 0.686 nan 8.310 nan 0.000 0.553 58 K N 0.868 121.185 120.400 -0.138 0.000 2.280 58 K HA -0.120 4.200 4.320 0.001 0.000 0.202 58 K C 0.670 176.983 176.600 -0.478 0.000 1.047 58 K CA 1.411 57.511 56.287 -0.311 0.000 0.942 58 K CB -0.288 32.089 32.500 -0.204 0.000 0.739 58 K HN 0.615 nan 8.250 nan 0.000 0.457 59 D N -1.515 118.721 120.400 -0.273 0.000 2.325 59 D HA -0.098 4.542 4.640 0.001 0.000 0.225 59 D C -0.105 176.142 176.300 -0.088 0.000 1.096 59 D CA -0.204 53.681 54.000 -0.192 0.000 0.844 59 D CB -0.427 40.349 40.800 -0.040 0.000 0.925 59 D HN 0.352 nan 8.370 nan 0.000 0.513 60 W N 0.105 121.376 121.300 -0.048 0.000 1.628 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.245 60 W C 0.405 176.706 176.519 -0.363 0.000 0.995 60 W CA 0.497 57.691 57.345 -0.251 0.000 0.424 60 W CB -2.369 26.897 29.460 -0.323 0.000 2.004 60 W HN 0.191 nan 8.180 nan 0.000 1.271 61 S N 0.856 116.538 115.700 -0.031 0.000 2.576 61 S HA 0.576 5.047 4.470 0.001 0.000 0.276 61 S C -0.135 174.294 174.600 -0.285 0.000 1.339 61 S CA -0.615 57.514 58.200 -0.118 0.000 1.039 61 S CB 0.787 63.988 63.200 0.001 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.503 121.249 119.950 -0.340 0.000 2.370 62 F HA 0.559 5.086 4.527 0.000 0.000 0.319 62 F C 0.219 175.663 175.800 -0.594 0.000 1.129 62 F CA -0.588 57.082 58.000 -0.551 0.000 1.109 62 F CB 0.667 39.144 39.000 -0.872 0.000 1.262 62 F HN 0.760 nan 8.300 nan 0.000 0.534 63 Y N -0.474 119.811 120.300 -0.024 0.000 2.513 63 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 63 Y C -2.100 173.957 175.900 0.262 0.000 1.055 63 Y CA -1.921 56.234 58.100 0.092 0.000 1.020 63 Y CB 0.928 39.420 38.460 0.054 0.000 1.301 63 Y HN 0.484 nan 8.280 nan 0.000 0.453 64 L N 4.048 125.568 121.223 0.495 0.000 2.434 64 L HA 0.579 4.919 4.340 0.001 0.000 0.260 64 L C -1.657 175.532 176.870 0.532 0.000 0.983 64 L CA -1.124 53.994 54.840 0.464 0.000 0.820 64 L CB 2.645 44.985 42.059 0.469 0.000 1.361 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 2.024 123.534 121.223 0.480 0.000 2.325 65 L HA 0.554 4.895 4.340 0.001 0.000 0.281 65 L C -1.457 175.646 176.870 0.388 0.000 1.004 65 L CA 0.034 55.185 54.840 0.518 0.000 0.823 65 L CB 1.001 43.320 42.059 0.433 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.415 66 Y N 5.415 125.885 120.300 0.283 0.000 2.360 66 Y HA 0.624 5.174 4.550 0.001 0.000 0.337 66 Y C -0.629 175.357 175.900 0.142 0.000 1.039 66 Y CA -0.301 57.889 58.100 0.150 0.000 1.109 66 Y CB 1.405 39.887 38.460 0.037 0.000 1.201 66 Y HN 0.579 nan 8.280 nan 0.000 0.458 67 Y N -0.799 119.561 120.300 0.100 0.000 2.571 67 Y HA 0.804 5.354 4.550 -0.000 0.000 0.341 67 Y C -0.878 175.054 175.900 0.053 0.000 1.076 67 Y CA -1.430 56.684 58.100 0.024 0.000 1.029 67 Y CB 1.888 40.351 38.460 0.005 0.000 1.308 67 Y HN 0.499 nan 8.280 nan 0.000 0.461 68 T N 1.265 115.888 114.554 0.115 0.000 3.012 68 T HA 0.350 4.700 4.350 0.001 0.000 0.330 68 T C -1.429 173.287 174.700 0.027 0.000 1.321 68 T CA -0.721 61.410 62.100 0.052 0.000 1.067 68 T CB 1.015 69.846 68.868 -0.061 0.000 1.235 68 T HN 0.985 nan 8.240 nan 0.000 0.479 69 E N 3.576 123.733 120.200 -0.072 0.000 2.415 69 E HA 0.529 4.879 4.350 0.001 0.000 0.262 69 E C -0.522 176.028 176.600 -0.083 0.000 1.038 69 E CA -0.374 55.782 56.400 -0.407 0.000 0.921 69 E CB 0.357 29.745 29.700 -0.521 0.000 0.950 69 E HN 0.501 nan 8.360 nan 0.000 0.438 70 F N -1.149 118.557 119.950 -0.407 0.000 2.725 70 F HA 0.470 4.997 4.527 0.000 0.000 0.309 70 F C -1.698 173.949 175.800 -0.254 0.000 1.132 70 F CA -1.246 56.565 58.000 -0.315 0.000 0.957 70 F CB 1.195 39.898 39.000 -0.494 0.000 1.286 70 F HN 0.298 nan 8.300 nan 0.000 0.440 71 T N 4.144 118.440 114.554 -0.429 0.000 2.842 71 T HA 0.517 4.868 4.350 0.001 0.000 0.308 71 T C -2.728 171.740 174.700 -0.385 0.000 1.041 71 T CA -1.121 60.703 62.100 -0.460 0.000 0.964 71 T CB 1.158 69.914 68.868 -0.186 0.000 0.972 71 T HN 0.377 nan 8.240 nan 0.000 0.460 72 P HA 0.259 nan 4.420 nan 0.000 0.269 72 P C -0.031 177.322 177.300 0.088 0.000 1.217 72 P CA -0.063 62.981 63.100 -0.093 0.000 0.783 72 P CB 0.526 32.210 31.700 -0.028 0.000 0.898 73 T N -3.053 111.635 114.554 0.224 0.000 2.739 73 T HA 0.319 4.669 4.350 0.001 0.000 0.303 73 T C 0.605 175.396 174.700 0.151 0.000 1.389 73 T CA -0.542 61.644 62.100 0.142 0.000 1.001 73 T CB 1.440 70.376 68.868 0.114 0.000 1.436 73 T HN 0.232 nan 8.240 nan 0.000 0.500 74 E N 0.377 120.630 120.200 0.090 0.000 2.158 74 E HA 0.101 4.452 4.350 0.001 0.000 0.191 74 E C 1.639 178.274 176.600 0.058 0.000 0.982 74 E CA 1.335 57.775 56.400 0.066 0.000 0.823 74 E CB -0.051 29.673 29.700 0.039 0.000 0.766 74 E HN 0.644 nan 8.360 nan 0.000 0.468 75 K N 0.310 120.742 120.400 0.054 0.000 2.078 75 K HA 0.041 4.361 4.320 0.001 0.000 0.203 75 K C 0.093 176.709 176.600 0.026 0.000 1.043 75 K CA 0.518 56.825 56.287 0.032 0.000 0.960 75 K CB -0.062 32.450 32.500 0.020 0.000 0.761 75 K HN 0.094 nan 8.250 nan 0.000 0.448 76 D N 3.239 123.657 120.400 0.031 0.000 2.533 76 D HA -0.068 4.572 4.640 0.001 0.000 0.236 76 D C -0.066 176.195 176.300 -0.066 0.000 1.137 76 D CA 0.838 54.805 54.000 -0.056 0.000 0.867 76 D CB 0.560 41.332 40.800 -0.047 0.000 1.170 76 D HN 0.297 nan 8.370 nan 0.000 0.474 77 E N 1.564 121.651 120.200 -0.188 0.000 2.202 77 E HA 0.512 4.863 4.350 0.001 0.000 0.272 77 E C -1.108 175.333 176.600 -0.265 0.000 0.951 77 E CA -0.793 55.562 56.400 -0.076 0.000 0.813 77 E CB 1.239 30.924 29.700 -0.024 0.000 1.151 77 E HN 0.287 nan 8.360 nan 0.000 0.398 78 Y N 0.357 120.820 120.300 0.272 0.000 2.576 78 Y HA 0.758 5.308 4.550 0.001 0.000 0.346 78 Y C -0.118 175.893 175.900 0.185 0.000 1.018 78 Y CA -0.548 57.676 58.100 0.207 0.000 1.050 78 Y CB 2.669 41.251 38.460 0.202 0.000 1.280 78 Y HN 0.900 nan 8.280 nan 0.000 0.474 79 A N 0.204 123.180 122.820 0.260 0.000 2.566 79 A HA 0.627 4.947 4.320 0.001 0.000 0.290 79 A C -2.014 175.617 177.584 0.077 0.000 1.071 79 A CA -0.746 51.389 52.037 0.163 0.000 0.658 79 A CB 0.901 19.968 19.000 0.112 0.000 1.285 79 A HN 0.833 nan 8.150 nan 0.000 0.427 80 c N 0.549 119.178 118.600 0.047 0.000 2.408 80 c HA 0.848 5.419 4.570 0.001 0.000 0.321 80 c C 0.001 174.073 174.090 -0.031 0.000 1.245 80 c CA -0.440 55.882 56.329 -0.013 0.000 1.523 80 c CB 0.585 43.087 42.510 -0.014 0.000 2.178 80 c HN 0.906 nan 8.230 nan 0.000 0.488 81 R N 4.668 125.127 120.500 -0.069 0.000 2.310 81 R HA 0.747 5.087 4.340 0.001 0.000 0.324 81 R C -1.613 174.613 176.300 -0.123 0.000 0.955 81 R CA -0.288 55.768 56.100 -0.072 0.000 0.830 81 R CB 1.143 31.407 30.300 -0.059 0.000 1.154 81 R HN 0.658 nan 8.270 nan 0.000 0.458 82 V N 4.489 124.336 119.914 -0.113 0.000 2.495 82 V HA 0.410 4.531 4.120 0.001 0.000 0.298 82 V C -0.422 175.608 176.094 -0.107 0.000 1.031 82 V CA -0.876 61.332 62.300 -0.153 0.000 0.871 82 V CB 1.779 33.501 31.823 -0.168 0.000 0.988 82 V HN 0.853 nan 8.190 nan 0.000 0.432 83 N N 2.128 120.761 118.700 -0.112 0.000 2.258 83 N HA 0.522 5.262 4.740 0.001 0.000 0.299 83 N C -1.534 173.965 175.510 -0.018 0.000 1.047 83 N CA -0.541 52.474 53.050 -0.058 0.000 0.814 83 N CB 1.561 40.010 38.487 -0.063 0.000 1.413 83 N HN 0.913 nan 8.380 nan 0.000 0.478 84 H N 2.263 121.269 119.070 -0.106 0.000 3.008 84 H HA 0.124 4.680 4.556 0.000 0.000 0.354 84 H C -0.020 175.285 175.328 -0.039 0.000 1.252 84 H CA -0.538 55.455 56.048 -0.093 0.000 1.117 84 H CB 2.078 31.773 29.762 -0.112 0.000 1.857 84 H HN 0.355 nan 8.280 nan 0.000 0.547 85 V N 2.404 122.035 119.914 -0.471 0.000 2.594 85 V HA -0.197 3.923 4.120 0.001 0.000 0.253 85 V C 2.088 178.162 176.094 -0.032 0.000 1.069 85 V CA 2.901 65.062 62.300 -0.232 0.000 1.082 85 V CB -0.628 31.032 31.823 -0.272 0.000 0.680 85 V HN 0.904 nan 8.190 nan 0.000 0.469 86 T N -1.957 112.698 114.554 0.168 0.000 3.160 86 T HA 0.153 4.503 4.350 0.001 0.000 0.257 86 T C 0.498 175.278 174.700 0.133 0.000 1.147 86 T CA 0.230 62.458 62.100 0.215 0.000 1.064 86 T CB -0.443 68.623 68.868 0.330 0.000 0.949 86 T HN 0.362 nan 8.240 nan 0.000 0.526 87 L N 2.196 123.482 121.223 0.106 0.000 2.313 87 L HA 0.409 4.749 4.340 0.001 0.000 0.283 87 L C 1.475 178.361 176.870 0.026 0.000 1.013 87 L CA -0.738 54.136 54.840 0.056 0.000 0.816 87 L CB 1.845 43.932 42.059 0.046 0.000 1.236 87 L HN 0.157 nan 8.230 nan 0.000 0.419 88 S N 1.170 116.882 115.700 0.020 0.000 2.428 88 S HA -0.042 4.429 4.470 0.001 0.000 0.230 88 S C 0.563 175.164 174.600 0.002 0.000 1.014 88 S CA 0.386 58.592 58.200 0.009 0.000 0.957 88 S CB 0.057 63.263 63.200 0.010 0.000 0.784 88 S HN 0.632 nan 8.310 nan 0.000 0.499 89 Q N 1.071 120.873 119.800 0.003 0.000 2.379 89 Q HA 0.575 4.915 4.340 0.001 0.000 0.278 89 Q C -3.297 172.699 176.000 -0.007 0.000 1.068 89 Q CA -2.261 53.540 55.803 -0.003 0.000 0.816 89 Q CB 1.801 30.538 28.738 -0.002 0.000 1.387 89 Q HN -0.006 nan 8.270 nan 0.000 0.413 90 P HA 0.080 nan 4.420 nan 0.000 0.265 90 P C -1.259 176.029 177.300 -0.020 0.000 1.193 90 P CA 0.072 63.157 63.100 -0.024 0.000 0.765 90 P CB 0.428 32.109 31.700 -0.031 0.000 0.823 91 K N 3.664 124.049 120.400 -0.025 0.000 2.183 91 K HA 0.387 4.707 4.320 0.001 0.000 0.274 91 K C -0.695 175.893 176.600 -0.019 0.000 1.009 91 K CA -0.529 55.748 56.287 -0.017 0.000 0.888 91 K CB 0.506 32.996 32.500 -0.017 0.000 1.078 91 K HN 0.321 nan 8.250 nan 0.000 0.459 92 I N 4.693 125.260 120.570 -0.005 0.000 2.404 92 I HA 0.316 4.486 4.170 0.001 0.000 0.293 92 I C -0.574 175.556 176.117 0.022 0.000 0.992 92 I CA -0.917 60.385 61.300 0.004 0.000 1.149 92 I CB 1.603 39.608 38.000 0.008 0.000 1.315 92 I HN 0.339 nan 8.210 nan 0.000 0.446 93 V N 6.535 126.471 119.914 0.037 0.000 2.482 93 V HA 0.321 4.442 4.120 0.001 0.000 0.295 93 V C 0.100 176.253 176.094 0.099 0.000 1.026 93 V CA -1.013 61.326 62.300 0.064 0.000 0.856 93 V CB 2.092 33.959 31.823 0.072 0.000 1.001 93 V HN 0.644 nan 8.190 nan 0.000 0.424 94 K N 2.888 123.351 120.400 0.106 0.000 2.185 94 K HA 0.243 4.564 4.320 0.001 0.000 0.271 94 K C -0.570 176.167 176.600 0.227 0.000 1.013 94 K CA -0.478 55.900 56.287 0.150 0.000 0.943 94 K CB 1.255 33.816 32.500 0.101 0.000 0.998 94 K HN 0.654 nan 8.250 nan 0.000 0.468 95 W N 3.707 125.068 121.300 0.102 0.000 2.304 95 W HA 0.066 4.727 4.660 0.001 0.000 0.313 95 W C -0.617 175.978 176.519 0.127 0.000 1.323 95 W CA -0.136 57.279 57.345 0.118 0.000 1.223 95 W CB 0.453 29.996 29.460 0.139 0.000 1.237 95 W HN 0.414 nan 8.180 nan 0.000 0.535 96 D N 5.984 126.179 120.400 -0.342 0.000 2.471 96 D HA 0.143 4.783 4.640 0.001 0.000 0.245 96 D C 1.274 177.214 176.300 -0.601 0.000 1.116 96 D CA -0.529 53.203 54.000 -0.446 0.000 0.853 96 D CB 1.159 41.876 40.800 -0.139 0.000 1.123 96 D HN 0.684 nan 8.370 nan 0.000 0.540 97 R N 1.958 121.943 120.500 -0.858 0.000 2.377 97 R HA -0.035 4.305 4.340 0.001 0.000 0.207 97 R C -0.340 175.904 176.300 -0.093 0.000 1.075 97 R CA 0.783 56.620 56.100 -0.438 0.000 1.035 97 R CB 0.146 30.202 30.300 -0.407 0.000 0.857 97 R HN 0.116 nan 8.270 nan 0.000 0.475 98 D N -0.030 120.308 120.400 -0.103 0.000 2.424 98 D HA 0.208 4.848 4.640 0.001 0.000 0.220 98 D C 0.096 176.400 176.300 0.007 0.000 1.150 98 D CA 0.244 54.229 54.000 -0.025 0.000 0.831 98 D CB 0.499 41.276 40.800 -0.039 0.000 0.981 98 D HN 0.157 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.340 55.300 0.067 0.000 0.988 99 M CB 0.000 32.638 32.600 0.064 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411