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 3pyr_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.634 174.600 0.056 0.000 1.055 8 S CA 0.000 58.227 58.200 0.045 0.000 1.107 8 S CB 0.000 63.215 63.200 0.024 0.000 0.593 9 G N -0.134 108.692 108.800 0.044 0.000 3.812 9 G HA2 0.145 4.105 3.960 -0.000 0.000 0.149 9 G HA3 0.145 4.105 3.960 -0.000 0.000 0.149 9 G C -0.812 174.108 174.900 0.033 0.000 1.225 9 G CA -0.469 44.659 45.100 0.045 0.000 0.812 9 G HN 0.440 nan 8.290 nan 0.000 0.753 10 K N 1.309 121.725 120.400 0.027 0.000 2.543 10 K HA 0.360 4.680 4.320 -0.000 0.000 0.279 10 K C 0.460 177.082 176.600 0.037 0.000 1.001 10 K CA 0.642 56.942 56.287 0.022 0.000 1.088 10 K CB 0.366 32.879 32.500 0.021 0.000 0.863 10 K HN 0.126 nan 8.250 nan 0.000 0.488 11 R N 2.019 122.532 120.500 0.022 0.000 3.682 11 R HA 0.044 4.384 4.340 -0.000 0.000 0.263 11 R C -2.220 174.057 176.300 -0.039 0.000 0.907 11 R CA -1.024 55.100 56.100 0.041 0.000 0.758 11 R CB -1.205 29.129 30.300 0.057 0.000 1.758 11 R HN 0.296 nan 8.270 nan 0.000 0.430 12 P HA -0.095 nan 4.420 nan 0.000 0.216 12 P C 1.479 178.600 177.300 -0.297 0.000 1.150 12 P CA 1.085 64.082 63.100 -0.173 0.000 0.843 12 P CB 0.032 31.619 31.700 -0.189 0.000 0.787 13 I N -0.234 120.148 120.570 -0.312 0.000 2.058 13 I HA -0.207 3.963 4.170 -0.000 0.000 0.235 13 I C 0.340 176.313 176.117 -0.240 0.000 1.053 13 I CA 1.337 62.383 61.300 -0.422 0.000 1.313 13 I CB -0.714 37.224 38.000 -0.103 0.000 1.039 13 I HN -0.190 nan 8.210 nan 0.000 0.396 14 V N 0.841 120.692 119.914 -0.106 0.000 6.241 14 V HA -0.168 3.952 4.120 -0.000 0.000 0.296 14 V C 0.089 176.166 176.094 -0.027 0.000 0.558 14 V CA 0.533 62.801 62.300 -0.054 0.000 0.647 14 V CB -3.038 28.748 31.823 -0.061 0.000 0.380 14 V HN 0.936 nan 8.190 nan 0.000 0.685 15 A N 2.657 125.478 122.820 0.000 0.000 2.709 15 A HA 0.545 4.865 4.320 -0.000 0.000 0.332 15 A C 0.316 177.922 177.584 0.036 0.000 1.241 15 A CA -0.513 51.539 52.037 0.024 0.000 0.782 15 A CB 0.292 19.320 19.000 0.047 0.000 1.109 15 A HN 0.591 nan 8.150 nan 0.000 0.472 16 N N 1.652 120.369 118.700 0.028 0.000 2.356 16 N HA 0.027 4.767 4.740 -0.000 0.000 0.252 16 N C 0.449 175.985 175.510 0.042 0.000 1.241 16 N CA 0.691 53.763 53.050 0.037 0.000 0.861 16 N CB 0.690 39.191 38.487 0.024 0.000 1.075 16 N HN 0.712 nan 8.380 nan 0.000 0.461 17 S N 2.284 118.025 115.700 0.069 0.000 2.516 17 S HA 0.194 4.664 4.470 -0.000 0.000 0.282 17 S C 0.519 175.105 174.600 -0.022 0.000 1.286 17 S CA -0.754 57.475 58.200 0.049 0.000 1.066 17 S CB 0.498 63.797 63.200 0.165 0.000 0.884 17 S HN 0.457 nan 8.310 nan 0.000 0.491 18 I N 0.395 120.931 120.570 -0.057 0.000 2.562 18 I HA 0.478 4.648 4.170 -0.000 0.000 0.301 18 I C -0.550 175.502 176.117 -0.108 0.000 1.003 18 I CA -0.981 60.281 61.300 -0.063 0.000 1.127 18 I CB 1.333 39.312 38.000 -0.035 0.000 1.304 18 I HN 0.688 nan 8.210 nan 0.000 0.446 19 Q N 4.687 124.433 119.800 -0.090 0.000 2.222 19 Q HA 0.688 5.028 4.340 -0.000 0.000 0.252 19 Q C -1.021 174.939 176.000 -0.065 0.000 0.926 19 Q CA -0.619 55.126 55.803 -0.098 0.000 0.899 19 Q CB 2.122 30.814 28.738 -0.077 0.000 1.250 19 Q HN 0.610 nan 8.270 nan 0.000 0.441 20 R N 0.147 120.609 120.500 -0.064 0.000 2.690 20 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 20 R C -1.358 174.919 176.300 -0.038 0.000 1.037 20 R CA -0.975 55.099 56.100 -0.043 0.000 0.877 20 R CB 1.199 31.476 30.300 -0.038 0.000 1.255 20 R HN 0.423 nan 8.270 nan 0.000 0.467 21 R N 0.260 120.744 120.500 -0.026 0.000 2.638 21 R HA 0.185 4.525 4.340 -0.000 0.000 0.268 21 R C 0.182 176.470 176.300 -0.020 0.000 1.006 21 R CA 0.261 56.349 56.100 -0.021 0.000 1.088 21 R CB 0.141 30.432 30.300 -0.015 0.000 0.950 21 R HN 0.799 nan 8.270 nan 0.000 0.419 22 G N 2.693 111.482 108.800 -0.017 0.000 3.378 22 G HA2 0.249 4.209 3.960 -0.000 0.000 0.332 22 G HA3 0.249 4.209 3.960 -0.000 0.000 0.332 22 G C -0.449 174.446 174.900 -0.009 0.000 1.490 22 G CA -0.711 44.381 45.100 -0.013 0.000 1.068 22 G HN 0.467 nan 8.290 nan 0.000 0.492 23 K N 1.319 121.715 120.400 -0.007 0.000 2.253 23 K HA 0.730 5.050 4.320 -0.000 0.000 0.277 23 K C -0.004 176.594 176.600 -0.004 0.000 1.053 23 K CA -0.594 55.690 56.287 -0.005 0.000 0.892 23 K CB 2.291 34.788 32.500 -0.005 0.000 1.102 23 K HN 0.230 nan 8.250 nan 0.000 0.469 24 A N 4.490 127.309 122.820 -0.002 0.000 2.362 24 A HA 0.246 4.566 4.320 -0.000 0.000 0.276 24 A C -0.641 176.942 177.584 -0.001 0.000 1.153 24 A CA -0.600 51.436 52.037 -0.001 0.000 0.813 24 A CB 0.241 19.241 19.000 -0.000 0.000 1.081 24 A HN 0.818 nan 8.150 nan 0.000 0.507 25 K N 1.338 121.738 120.400 -0.001 0.000 2.203 25 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 25 K C -0.215 176.384 176.600 -0.000 0.000 0.944 25 K CA -0.711 55.575 56.287 -0.001 0.000 0.829 25 K CB 2.307 34.806 32.500 -0.001 0.000 1.125 25 K HN 0.777 nan 8.250 nan 0.000 0.430 26 R N 2.320 122.820 120.500 -0.000 0.000 2.561 26 R HA 0.236 4.576 4.340 -0.000 0.000 0.297 26 R C -0.989 175.311 176.300 -0.000 0.000 0.969 26 R CA -0.287 55.813 56.100 -0.000 0.000 0.879 26 R CB 1.265 31.565 30.300 0.000 0.000 1.178 26 R HN 0.898 nan 8.270 nan 0.000 0.445 27 E N 3.072 123.272 120.200 -0.000 0.000 2.331 27 E HA 0.169 4.518 4.350 -0.000 0.000 0.263 27 E C -1.087 175.513 176.600 -0.000 0.000 1.224 27 E CA -0.261 56.139 56.400 -0.000 0.000 0.898 27 E CB 0.347 30.046 29.700 -0.000 0.000 1.591 27 E HN 0.547 nan 8.360 nan 0.000 0.463 28 G N -1.034 107.766 108.800 -0.000 0.000 2.763 28 G HA2 0.459 4.419 3.960 -0.000 0.000 0.205 28 G HA3 0.459 4.419 3.960 -0.000 0.000 0.205 28 G C 0.954 175.854 174.900 -0.000 0.000 1.137 28 G CA 1.214 46.314 45.100 -0.000 0.000 0.839 28 G HN 1.386 nan 8.290 nan 0.000 0.596 29 G N -0.836 107.964 108.800 -0.000 0.000 2.953 29 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.201 29 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.201 29 G C 0.612 175.512 174.900 -0.001 0.000 1.501 29 G CA 0.309 45.408 45.100 -0.001 0.000 1.094 29 G HN 0.957 nan 8.290 nan 0.000 0.555 30 V N 2.047 121.961 119.914 -0.000 0.000 2.966 30 V HA 0.657 4.777 4.120 -0.000 0.000 0.378 30 V C 1.320 177.414 176.094 -0.000 0.000 1.279 30 V CA 1.201 63.501 62.300 -0.000 0.000 1.439 30 V CB -0.247 31.576 31.823 -0.000 0.000 1.451 30 V HN 1.424 nan 8.190 nan 0.000 0.570 31 G N -0.297 108.502 108.800 -0.000 0.000 3.069 31 G HA2 0.277 4.237 3.960 -0.000 0.000 0.170 31 G HA3 0.277 4.237 3.960 -0.000 0.000 0.170 31 G C 0.085 174.985 174.900 -0.000 0.000 1.494 31 G CA 0.164 45.264 45.100 -0.000 0.000 0.737 31 G HN 0.299 nan 8.290 nan 0.000 0.992 32 K N -1.172 119.228 120.400 -0.000 0.000 4.013 32 K HA 0.363 4.683 4.320 -0.000 0.000 0.473 32 K C -2.119 174.480 176.600 -0.001 0.000 1.041 32 K CA -0.613 55.674 56.287 -0.000 0.000 0.844 32 K CB 1.122 33.622 32.500 -0.000 0.000 1.583 32 K HN 0.071 nan 8.250 nan 0.000 0.617 33 K N 1.690 122.090 120.400 -0.001 0.000 2.579 33 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 33 K C -1.156 175.443 176.600 -0.001 0.000 1.069 33 K CA -0.169 56.118 56.287 -0.001 0.000 0.977 33 K CB 1.152 33.651 32.500 -0.001 0.000 1.334 33 K HN 0.763 nan 8.250 nan 0.000 0.462 34 T N -0.918 113.636 114.554 -0.001 0.000 2.768 34 T HA 0.768 5.118 4.350 -0.000 0.000 0.268 34 T C 0.351 175.050 174.700 -0.001 0.000 0.969 34 T CA -0.089 62.011 62.100 -0.001 0.000 1.008 34 T CB 1.665 70.533 68.868 -0.001 0.000 1.371 34 T HN 0.550 nan 8.240 nan 0.000 0.587 35 T N -3.846 110.708 114.554 -0.001 0.000 2.598 35 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 35 T C -0.096 174.604 174.700 -0.001 0.000 1.056 35 T CA -0.566 61.533 62.100 -0.001 0.000 1.088 35 T CB 1.101 69.968 68.868 -0.002 0.000 1.519 35 T HN 1.884 nan 8.240 nan 0.000 0.488 36 G N 0.241 109.040 108.800 -0.001 0.000 1.787 36 G HA2 0.434 4.394 3.960 -0.000 0.000 0.235 36 G HA3 0.434 4.394 3.960 -0.000 0.000 0.235 36 G C -1.308 173.590 174.900 -0.002 0.000 1.736 36 G CA -0.844 44.255 45.100 -0.001 0.000 0.927 36 G HN 0.791 nan 8.290 nan 0.000 0.646 37 I N 1.505 122.074 120.570 -0.003 0.000 2.707 37 I HA 0.805 4.975 4.170 -0.000 0.000 0.309 37 I C 0.578 176.693 176.117 -0.004 0.000 1.001 37 I CA -0.719 60.579 61.300 -0.004 0.000 1.129 37 I CB 2.258 40.256 38.000 -0.004 0.000 1.308 37 I HN 0.746 nan 8.210 nan 0.000 0.466 38 S N 3.508 119.205 115.700 -0.006 0.000 2.595 38 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 38 S C -1.328 173.265 174.600 -0.011 0.000 1.145 38 S CA -1.219 56.978 58.200 -0.006 0.000 0.825 38 S CB 1.810 65.008 63.200 -0.004 0.000 1.107 38 S HN 0.475 nan 8.310 nan 0.000 0.461 39 K N 0.655 121.048 120.400 -0.012 0.000 2.098 39 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 39 K C -0.328 176.257 176.600 -0.024 0.000 0.973 39 K CA -0.938 55.337 56.287 -0.019 0.000 0.898 39 K CB 1.080 33.569 32.500 -0.018 0.000 1.057 39 K HN 0.630 nan 8.250 nan 0.000 0.447 40 R N 2.063 122.539 120.500 -0.040 0.000 2.629 40 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 40 R C -1.821 174.417 176.300 -0.104 0.000 1.051 40 R CA -0.754 55.313 56.100 -0.055 0.000 0.895 40 R CB 1.856 32.132 30.300 -0.041 0.000 1.246 40 R HN 0.790 nan 8.270 nan 0.000 0.459 41 R N 2.833 123.232 120.500 -0.168 0.000 2.295 41 R HA 0.301 4.641 4.340 -0.000 0.000 0.324 41 R C -0.906 175.093 176.300 -0.502 0.000 0.968 41 R CA -0.320 55.580 56.100 -0.333 0.000 0.837 41 R CB 1.191 31.248 30.300 -0.405 0.000 1.133 41 R HN 0.573 nan 8.270 nan 0.000 0.450 42 Q N 3.966 123.540 119.800 -0.378 0.000 2.360 42 Q HA 0.160 4.500 4.340 -0.000 0.000 0.254 42 Q C -1.194 174.628 176.000 -0.295 0.000 0.975 42 Q CA -0.310 55.326 55.803 -0.278 0.000 0.912 42 Q CB 1.245 29.912 28.738 -0.119 0.000 1.212 42 Q HN 0.550 nan 8.270 nan 0.000 0.452 43 Y N 2.531 122.838 120.300 0.012 0.000 2.299 43 Y HA 0.278 4.828 4.550 -0.000 0.000 0.326 43 Y C -1.669 174.241 175.900 0.018 0.000 1.164 43 Y CA -2.398 55.711 58.100 0.014 0.000 1.234 43 Y CB 0.505 38.973 38.460 0.014 0.000 1.219 43 Y HN 0.487 nan 8.280 nan 0.000 0.497 44 P HA 0.035 nan 4.420 nan 0.000 0.281 44 P C -0.672 176.693 177.300 0.107 0.000 1.286 44 P CA -0.431 62.739 63.100 0.118 0.000 0.772 44 P CB 0.322 32.083 31.700 0.102 0.000 0.862 45 N N 4.291 123.042 118.700 0.086 0.000 2.394 45 N HA 0.031 4.771 4.740 -0.000 0.000 0.282 45 N C -0.453 175.095 175.510 0.064 0.000 1.351 45 N CA -0.130 52.961 53.050 0.067 0.000 0.936 45 N CB -0.084 38.435 38.487 0.052 0.000 1.274 45 N HN 0.413 nan 8.380 nan 0.000 0.489 46 L N 1.074 122.332 121.223 0.057 0.000 2.408 46 L HA 0.579 4.919 4.340 -0.000 0.000 0.268 46 L C -1.332 175.566 176.870 0.047 0.000 0.986 46 L CA -1.025 53.850 54.840 0.058 0.000 0.820 46 L CB 2.091 44.187 42.059 0.062 0.000 1.303 46 L HN 0.330 nan 8.230 nan 0.000 0.411 47 Q N 2.199 122.032 119.800 0.055 0.000 2.378 47 Q HA 0.535 4.875 4.340 -0.000 0.000 0.276 47 Q C -1.230 174.808 176.000 0.064 0.000 1.083 47 Q CA -0.860 54.974 55.803 0.052 0.000 0.856 47 Q CB 2.526 31.296 28.738 0.054 0.000 1.383 47 Q HN 0.641 nan 8.270 nan 0.000 0.458 48 K N 0.478 120.912 120.400 0.057 0.000 2.174 48 K HA 0.494 4.814 4.320 -0.000 0.000 0.275 48 K C -0.693 175.959 176.600 0.086 0.000 1.015 48 K CA -0.449 55.877 56.287 0.066 0.000 0.933 48 K CB 1.017 33.541 32.500 0.040 0.000 1.025 48 K HN 0.177 nan 8.250 nan 0.000 0.463 49 V N 4.177 124.162 119.914 0.118 0.000 2.385 49 V HA 0.228 4.348 4.120 -0.000 0.000 0.277 49 V C -0.296 175.872 176.094 0.123 0.000 1.012 49 V CA -0.794 61.583 62.300 0.128 0.000 0.832 49 V CB 0.979 32.877 31.823 0.125 0.000 1.028 49 V HN 0.682 nan 8.190 nan 0.000 0.436 50 R N 2.338 122.886 120.500 0.080 0.000 2.490 50 R HA 0.791 5.131 4.340 -0.000 0.000 0.278 50 R C -0.738 175.592 176.300 0.050 0.000 1.069 50 R CA -0.325 55.804 56.100 0.049 0.000 1.080 50 R CB 1.996 32.316 30.300 0.034 0.000 1.030 50 R HN 0.444 nan 8.270 nan 0.000 0.491 51 V N 2.632 122.564 119.914 0.030 0.000 3.077 51 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 51 V C 0.004 176.111 176.094 0.022 0.000 1.276 51 V CA -0.821 61.491 62.300 0.020 0.000 0.993 51 V CB 2.123 33.911 31.823 -0.058 0.000 1.076 51 V HN 0.746 nan 8.190 nan 0.000 0.434 52 R N 2.511 123.032 120.500 0.035 0.000 2.078 52 R HA 0.214 4.554 4.340 -0.000 0.000 0.224 52 R C 0.495 176.807 176.300 0.020 0.000 1.149 52 R CA 1.517 57.634 56.100 0.027 0.000 0.916 52 R CB -0.836 29.486 30.300 0.037 0.000 0.821 52 R HN 1.208 nan 8.270 nan 0.000 0.434 53 V N 1.583 121.514 119.914 0.028 0.000 3.677 53 V HA -0.187 3.933 4.120 -0.000 0.000 0.479 53 V C 0.909 177.014 176.094 0.018 0.000 0.682 53 V CA 0.586 62.902 62.300 0.027 0.000 1.977 53 V CB -1.948 29.894 31.823 0.033 0.000 2.402 53 V HN 0.945 nan 8.190 nan 0.000 0.501 54 A N 2.630 125.462 122.820 0.019 0.000 5.684 54 A HA 0.031 4.351 4.320 -0.000 0.000 0.306 54 A C 1.376 178.966 177.584 0.010 0.000 1.885 54 A CA 1.712 53.757 52.037 0.013 0.000 0.721 54 A CB -1.458 17.548 19.000 0.011 0.000 1.295 54 A HN 2.715 nan 8.150 nan 0.000 0.386 55 G N -2.379 106.424 108.800 0.005 0.000 2.651 55 G HA2 0.535 4.495 3.960 -0.000 0.000 0.260 55 G HA3 0.535 4.495 3.960 -0.000 0.000 0.260 55 G C 0.119 175.017 174.900 -0.002 0.000 1.216 55 G CA 0.940 46.041 45.100 0.002 0.000 0.913 55 G HN 1.617 nan 8.290 nan 0.000 0.535 56 Q N -1.412 118.384 119.800 -0.005 0.000 0.503 56 Q HA -0.155 4.185 4.340 -0.000 0.000 0.219 56 Q C -0.262 175.731 176.000 -0.012 0.000 1.105 56 Q CA 1.208 57.004 55.803 -0.012 0.000 0.198 56 Q CB -0.626 28.100 28.738 -0.020 0.000 5.618 56 Q HN 0.835 nan 8.270 nan 0.000 0.294 57 E N -0.178 120.009 120.200 -0.021 0.000 2.390 57 E HA 0.875 5.225 4.350 -0.000 0.000 0.249 57 E C -0.203 176.366 176.600 -0.052 0.000 0.981 57 E CA -0.932 55.455 56.400 -0.023 0.000 0.860 57 E CB 1.748 31.438 29.700 -0.018 0.000 1.278 57 E HN 0.473 nan 8.360 nan 0.000 0.416 58 I N 0.992 121.520 120.570 -0.070 0.000 2.750 58 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 58 I C -0.938 175.058 176.117 -0.202 0.000 1.498 58 I CA -0.171 61.035 61.300 -0.156 0.000 1.078 58 I CB 1.527 39.423 38.000 -0.173 0.000 1.423 58 I HN 0.727 nan 8.210 nan 0.000 0.423 59 T N 3.277 117.669 114.554 -0.270 0.000 2.884 59 T HA 0.703 5.053 4.350 -0.000 0.000 0.277 59 T C -0.747 173.694 174.700 -0.432 0.000 0.976 59 T CA -0.267 61.712 62.100 -0.201 0.000 0.956 59 T CB 1.447 70.252 68.868 -0.105 0.000 1.113 59 T HN 0.379 nan 8.240 nan 0.000 0.554 60 F N 0.050 119.980 119.950 -0.034 0.000 3.152 60 F HA 0.379 4.906 4.527 -0.000 0.000 0.367 60 F C 0.191 175.981 175.800 -0.016 0.000 1.272 60 F CA -1.073 56.908 58.000 -0.032 0.000 1.172 60 F CB 1.687 40.658 39.000 -0.048 0.000 1.552 60 F HN 0.524 nan 8.300 nan 0.000 0.616 61 R N 3.009 123.594 120.500 0.142 0.000 4.045 61 R HA 0.292 4.632 4.340 -0.000 0.000 0.174 61 R C -1.057 175.310 176.300 0.111 0.000 1.805 61 R CA 0.177 56.334 56.100 0.094 0.000 1.368 61 R CB -0.434 29.896 30.300 0.049 0.000 1.362 61 R HN 0.415 nan 8.270 nan 0.000 0.777 62 V N 1.620 121.609 119.914 0.124 0.000 2.834 62 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 62 V C 0.084 176.225 176.094 0.079 0.000 1.060 62 V CA -0.567 61.787 62.300 0.091 0.000 0.989 62 V CB 1.596 33.454 31.823 0.057 0.000 1.041 62 V HN 0.744 nan 8.190 nan 0.000 0.459 63 A N 3.976 126.847 122.820 0.086 0.000 2.448 63 A HA 0.540 4.860 4.320 -0.000 0.000 0.239 63 A C 1.433 179.075 177.584 0.095 0.000 1.080 63 A CA 0.541 52.640 52.037 0.103 0.000 0.779 63 A CB 0.217 19.310 19.000 0.155 0.000 1.026 63 A HN 1.702 nan 8.150 nan 0.000 0.499 64 A N 0.991 123.856 122.820 0.074 0.000 1.969 64 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 64 A C 2.460 180.062 177.584 0.031 0.000 1.169 64 A CA 2.062 54.130 52.037 0.052 0.000 0.635 64 A CB -0.979 18.044 19.000 0.039 0.000 0.810 64 A HN 1.395 nan 8.150 nan 0.000 0.445 65 S N 0.048 115.762 115.700 0.023 0.000 2.354 65 S HA -0.223 4.247 4.470 -0.000 0.000 0.219 65 S C 1.471 175.978 174.600 -0.155 0.000 1.035 65 S CA 1.404 59.552 58.200 -0.087 0.000 1.037 65 S CB -0.701 62.428 63.200 -0.119 0.000 0.956 65 S HN 0.702 nan 8.310 nan 0.000 0.428 66 H N 0.913 119.984 119.070 0.001 0.000 2.708 66 H HA 0.293 4.849 4.556 -0.000 0.000 0.309 66 H C 1.476 176.794 175.328 -0.017 0.000 1.084 66 H CA 0.161 56.201 56.048 -0.013 0.000 1.165 66 H CB -0.292 29.453 29.762 -0.028 0.000 1.388 66 H HN 0.436 nan 8.280 nan 0.000 0.553 67 I N 1.804 122.419 120.570 0.075 0.000 2.179 67 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 67 I C -0.186 176.009 176.117 0.130 0.000 1.088 67 I CA 0.927 62.280 61.300 0.089 0.000 1.357 67 I CB -1.144 36.916 38.000 0.099 0.000 1.051 67 I HN 0.233 nan 8.210 nan 0.000 0.409 68 P HA -0.213 nan 4.420 nan 0.000 0.215 68 P C 1.413 178.774 177.300 0.102 0.000 1.153 68 P CA 1.521 64.696 63.100 0.126 0.000 0.853 68 P CB -0.093 31.634 31.700 0.044 0.000 0.788 69 K N 0.237 120.671 120.400 0.056 0.000 2.228 69 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 69 K C 1.945 178.510 176.600 -0.058 0.000 1.045 69 K CA 1.039 57.341 56.287 0.025 0.000 0.931 69 K CB -1.256 31.287 32.500 0.072 0.000 0.727 69 K HN -0.045 nan 8.250 nan 0.000 0.458 70 V N -0.387 119.455 119.914 -0.119 0.000 2.283 70 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 70 V C 1.695 177.645 176.094 -0.240 0.000 1.039 70 V CA 1.782 63.886 62.300 -0.327 0.000 1.016 70 V CB -0.547 30.970 31.823 -0.510 0.000 0.650 70 V HN 0.261 nan 8.190 nan 0.000 0.449 71 Y N 0.207 120.463 120.300 -0.074 0.000 2.207 71 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 71 Y C 2.719 178.602 175.900 -0.027 0.000 1.156 71 Y CA 1.843 59.924 58.100 -0.033 0.000 1.182 71 Y CB -0.168 38.282 38.460 -0.017 0.000 0.979 71 Y HN 0.236 nan 8.280 nan 0.000 0.521 72 E N 0.785 121.051 120.200 0.109 0.000 2.153 72 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 72 E C 2.086 178.697 176.600 0.019 0.000 0.988 72 E CA 1.089 57.522 56.400 0.055 0.000 0.811 72 E CB -0.273 29.450 29.700 0.038 0.000 0.746 72 E HN 0.581 nan 8.360 nan 0.000 0.466 73 L N 0.020 121.230 121.223 -0.021 0.000 2.341 73 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 73 L C 2.024 178.880 176.870 -0.023 0.000 1.115 73 L CA 0.428 55.245 54.840 -0.038 0.000 0.820 73 L CB 0.157 42.164 42.059 -0.088 0.000 0.944 73 L HN -0.112 nan 8.230 nan 0.000 0.452 74 V N 0.097 119.995 119.914 -0.027 0.000 2.759 74 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 74 V C 2.418 178.528 176.094 0.027 0.000 1.080 74 V CA 1.602 63.902 62.300 0.000 0.000 1.101 74 V CB -0.367 31.449 31.823 -0.012 0.000 0.698 74 V HN 0.463 nan 8.190 nan 0.000 0.477 75 E N 0.561 120.781 120.200 0.033 0.000 2.051 75 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 75 E C 2.422 179.035 176.600 0.023 0.000 0.979 75 E CA 0.844 57.264 56.400 0.034 0.000 0.803 75 E CB -0.135 29.588 29.700 0.037 0.000 0.761 75 E HN 0.333 nan 8.360 nan 0.000 0.451 76 R N 0.227 120.737 120.500 0.016 0.000 2.170 76 R HA -0.087 4.252 4.340 -0.000 0.000 0.242 76 R C 2.062 178.371 176.300 0.014 0.000 1.145 76 R CA 1.155 57.263 56.100 0.013 0.000 0.984 76 R CB -0.804 29.500 30.300 0.008 0.000 0.869 76 R HN 0.212 nan 8.270 nan 0.000 0.455 77 A N 1.407 124.237 122.820 0.017 0.000 2.066 77 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 77 A C 1.889 179.484 177.584 0.019 0.000 1.157 77 A CA 0.798 52.847 52.037 0.019 0.000 0.670 77 A CB -0.094 18.921 19.000 0.025 0.000 0.804 77 A HN 0.027 nan 8.150 nan 0.000 0.453 78 K N -0.084 120.328 120.400 0.019 0.000 2.063 78 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 78 K C 1.714 178.323 176.600 0.014 0.000 1.048 78 K CA 1.315 57.612 56.287 0.018 0.000 0.928 78 K CB -0.945 31.567 32.500 0.020 0.000 0.713 78 K HN 0.429 nan 8.250 nan 0.000 0.442 79 G N 1.031 109.839 108.800 0.013 0.000 3.234 79 G HA2 0.144 4.104 3.960 -0.000 0.000 0.221 79 G HA3 0.144 4.104 3.960 -0.000 0.000 0.221 79 G C 0.253 175.159 174.900 0.010 0.000 1.229 79 G CA -0.078 45.029 45.100 0.011 0.000 0.909 79 G HN 0.038 nan 8.290 nan 0.000 0.510 80 L N -0.762 120.468 121.223 0.011 0.000 2.341 80 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 80 L C 0.039 176.914 176.870 0.010 0.000 1.009 80 L CA -1.196 53.650 54.840 0.010 0.000 0.819 80 L CB 2.616 44.682 42.059 0.012 0.000 1.323 80 L HN -0.041 nan 8.230 nan 0.000 0.425 81 R N 2.717 123.222 120.500 0.008 0.000 2.229 81 R HA 0.696 5.036 4.340 -0.000 0.000 0.332 81 R C -1.876 174.427 176.300 0.006 0.000 0.989 81 R CA -0.451 55.653 56.100 0.007 0.000 0.842 81 R CB 0.502 30.805 30.300 0.005 0.000 1.119 81 R HN 0.436 nan 8.270 nan 0.000 0.456 82 L N 1.844 123.071 121.223 0.006 0.000 2.506 82 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 82 L C -0.630 176.242 176.870 0.003 0.000 0.964 82 L CA -0.810 54.033 54.840 0.004 0.000 0.836 82 L CB 1.975 44.037 42.059 0.006 0.000 1.384 82 L HN 0.758 nan 8.230 nan 0.000 0.410 83 E N 0.340 120.540 120.200 0.001 0.000 2.395 83 E HA 0.512 4.862 4.350 -0.000 0.000 0.273 83 E C -0.947 175.652 176.600 -0.003 0.000 1.206 83 E CA -0.387 56.013 56.400 -0.001 0.000 0.899 83 E CB 1.602 31.302 29.700 0.001 0.000 1.405 83 E HN 1.420 nan 8.360 nan 0.000 0.418 84 G N 2.031 110.829 108.800 -0.003 0.000 2.684 84 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.229 84 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.229 84 G C 0.079 174.975 174.900 -0.007 0.000 0.927 84 G CA 0.240 45.337 45.100 -0.005 0.000 1.147 84 G HN 0.872 nan 8.290 nan 0.000 0.402 85 L N -0.068 121.149 121.223 -0.009 0.000 3.443 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.564 85 L C 0.788 177.650 176.870 -0.014 0.000 1.010 85 L CA 1.138 55.971 54.840 -0.012 0.000 1.131 85 L CB -1.111 40.941 42.059 -0.011 0.000 1.030 85 L HN 0.746 nan 8.230 nan 0.000 0.641 86 S N 1.303 116.992 115.700 -0.017 0.000 2.694 86 S HA 0.220 4.690 4.470 -0.000 0.000 0.232 86 S C -1.255 173.327 174.600 -0.030 0.000 1.017 86 S CA -0.516 57.672 58.200 -0.020 0.000 1.139 86 S CB 0.954 64.145 63.200 -0.014 0.000 1.247 86 S HN 0.476 nan 8.310 nan 0.000 0.452 87 P HA -0.205 nan 4.420 nan 0.000 0.208 87 P C 1.516 178.774 177.300 -0.070 0.000 1.189 87 P CA 1.320 64.388 63.100 -0.053 0.000 0.931 87 P CB 0.204 31.875 31.700 -0.050 0.000 0.783 88 K N 0.318 120.681 120.400 -0.062 0.000 2.025 88 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 88 K C 2.222 178.792 176.600 -0.050 0.000 1.049 88 K CA 1.644 57.890 56.287 -0.067 0.000 0.933 88 K CB -0.287 32.182 32.500 -0.052 0.000 0.714 88 K HN 0.125 nan 8.250 nan 0.000 0.438 89 E N 0.981 121.161 120.200 -0.034 0.000 2.147 89 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 89 E C 2.067 178.658 176.600 -0.016 0.000 1.005 89 E CA 1.101 57.489 56.400 -0.021 0.000 0.810 89 E CB -0.307 29.384 29.700 -0.016 0.000 0.736 89 E HN 0.259 nan 8.360 nan 0.000 0.460 90 I N 2.005 122.561 120.570 -0.022 0.000 2.091 90 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 90 I C 2.323 178.441 176.117 0.002 0.000 1.061 90 I CA 1.613 62.906 61.300 -0.011 0.000 1.317 90 I CB -0.912 37.076 38.000 -0.020 0.000 1.031 90 I HN 0.143 nan 8.210 nan 0.000 0.401 91 K N 0.307 120.691 120.400 -0.026 0.000 2.059 91 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 91 K C 2.123 178.747 176.600 0.040 0.000 1.050 91 K CA 1.996 58.283 56.287 0.001 0.000 0.927 91 K CB -0.230 32.221 32.500 -0.082 0.000 0.714 91 K HN 0.074 nan 8.250 nan 0.000 0.447 92 K N 1.507 121.914 120.400 0.012 0.000 1.991 92 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 92 K C 1.813 178.426 176.600 0.022 0.000 1.049 92 K CA 1.662 57.959 56.287 0.016 0.000 0.932 92 K CB -0.155 32.347 32.500 0.003 0.000 0.717 92 K HN 0.041 nan 8.250 nan 0.000 0.441 93 E N 0.089 120.299 120.200 0.016 0.000 2.401 93 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 93 E C 0.114 176.730 176.600 0.026 0.000 1.023 93 E CA 0.275 56.685 56.400 0.017 0.000 0.859 93 E CB -0.136 29.571 29.700 0.011 0.000 0.780 93 E HN 0.117 nan 8.360 nan 0.000 0.523 94 L N 2.488 123.737 121.223 0.043 0.000 2.437 94 L HA 0.067 4.407 4.340 -0.000 0.000 0.243 94 L C 0.335 177.237 176.870 0.054 0.000 1.346 94 L CA 0.194 55.072 54.840 0.063 0.000 1.233 94 L CB -1.212 40.918 42.059 0.119 0.000 1.436 94 L HN 0.044 nan 8.230 nan 0.000 0.416 95 L N 0.000 121.241 121.223 0.030 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.851 54.840 0.018 0.000 0.813 95 L CB 0.000 42.063 42.059 0.006 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502