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 1kx5_1_F DATA FIRST_RESID 1 DATA SEQUENCE SGRGKGGKGL GKGGAKRHRK VLRDNIQGIT KPAIRRLARR GGVKRISGLI DATA SEQUENCE YEETRGVLKV FLENVIRDAV TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF DATA SEQUENCE GG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 G N 2.222 111.024 108.800 0.004 0.000 2.276 2 G HA2 -0.027 3.933 3.960 0.000 0.000 0.177 2 G HA3 -0.027 3.933 3.960 0.000 0.000 0.177 2 G C -0.422 174.480 174.900 0.004 0.000 1.017 2 G CA -0.196 44.907 45.100 0.004 0.000 0.750 2 G HN 0.746 nan 8.290 nan 0.000 0.506 3 R N -0.484 120.018 120.500 0.004 0.000 2.740 3 R HA 0.885 5.225 4.340 0.000 0.000 0.282 3 R C 0.539 176.842 176.300 0.004 0.000 0.969 3 R CA -0.302 55.800 56.100 0.004 0.000 0.918 3 R CB 2.138 32.440 30.300 0.003 0.000 1.175 3 R HN 0.979 nan 8.270 nan 0.000 0.464 4 G N 0.857 109.660 108.800 0.004 0.000 2.302 4 G HA2 -0.017 3.943 3.960 0.000 0.000 0.108 4 G HA3 -0.017 3.943 3.960 0.000 0.000 0.108 4 G C -0.224 174.679 174.900 0.005 0.000 0.930 4 G CA 0.433 45.536 45.100 0.005 0.000 1.168 4 G HN 0.668 nan 8.290 nan 0.000 0.398 5 K N -2.558 117.845 120.400 0.006 0.000 2.999 5 K HA 0.407 4.727 4.320 0.000 0.000 0.295 5 K C 1.115 177.719 176.600 0.006 0.000 2.894 5 K CA 1.384 57.674 56.287 0.006 0.000 1.567 5 K CB -0.349 32.154 32.500 0.006 0.000 3.115 5 K HN 2.164 nan 8.250 nan 0.000 0.312 6 G N -0.391 108.413 108.800 0.007 0.000 2.662 6 G HA2 0.035 3.995 3.960 0.000 0.000 0.236 6 G HA3 0.035 3.995 3.960 0.000 0.000 0.236 6 G C 0.966 175.870 174.900 0.006 0.000 1.212 6 G CA 0.957 46.062 45.100 0.007 0.000 0.968 6 G HN 1.499 nan 8.290 nan 0.000 0.576 7 G N -0.372 108.431 108.800 0.005 0.000 5.359 7 G HA2 -0.327 3.633 3.960 0.000 0.000 0.333 7 G HA3 -0.327 3.633 3.960 0.000 0.000 0.333 7 G C 1.212 176.114 174.900 0.004 0.000 1.365 7 G CA 1.610 46.712 45.100 0.004 0.000 1.008 7 G HN 1.582 nan 8.290 nan 0.000 0.816 8 K N 2.950 123.353 120.400 0.005 0.000 2.522 8 K HA 0.411 4.731 4.320 0.000 0.000 0.194 8 K C 1.532 178.136 176.600 0.006 0.000 1.026 8 K CA 1.479 57.769 56.287 0.005 0.000 1.119 8 K CB 0.237 32.740 32.500 0.005 0.000 0.856 8 K HN 1.551 nan 8.250 nan 0.000 0.513 9 G N 0.669 109.473 108.800 0.008 0.000 1.920 9 G HA2 -0.158 3.802 3.960 0.000 0.000 0.210 9 G HA3 -0.158 3.802 3.960 0.000 0.000 0.210 9 G C -1.027 173.879 174.900 0.011 0.000 1.302 9 G CA -0.238 44.867 45.100 0.009 0.000 1.333 9 G HN 0.163 nan 8.290 nan 0.000 0.452 10 L N -1.055 120.176 121.223 0.013 0.000 2.250 10 L HA 1.103 5.443 4.340 0.000 0.000 0.252 10 L C 0.385 177.265 176.870 0.016 0.000 1.054 10 L CA -0.460 54.389 54.840 0.015 0.000 0.856 10 L CB 1.327 43.398 42.059 0.019 0.000 1.443 10 L HN 2.420 nan 8.230 nan 0.000 0.427 11 G N -0.611 108.199 108.800 0.017 0.000 2.337 11 G HA2 0.377 4.337 3.960 0.000 0.000 0.310 11 G HA3 0.377 4.337 3.960 0.000 0.000 0.310 11 G C -1.182 173.726 174.900 0.013 0.000 1.534 11 G CA -0.466 44.644 45.100 0.017 0.000 0.982 11 G HN 0.688 nan 8.290 nan 0.000 0.672 12 K N -0.714 119.694 120.400 0.013 0.000 4.487 12 K HA 0.799 5.119 4.320 0.000 0.000 0.281 12 K C 1.339 177.944 176.600 0.009 0.000 1.137 12 K CA 0.564 56.857 56.287 0.010 0.000 1.838 12 K CB 0.668 33.173 32.500 0.009 0.000 3.041 12 K HN 1.596 nan 8.250 nan 0.000 0.759 13 G N -0.370 108.435 108.800 0.009 0.000 4.040 13 G HA2 -0.063 3.897 3.960 0.000 0.000 0.192 13 G HA3 -0.063 3.897 3.960 0.000 0.000 0.192 13 G C 0.589 175.494 174.900 0.007 0.000 0.963 13 G CA 0.179 45.283 45.100 0.008 0.000 0.886 13 G HN 0.416 nan 8.290 nan 0.000 0.333 14 G N 1.097 109.901 108.800 0.005 0.000 3.392 14 G HA2 0.566 4.526 3.960 0.000 0.000 0.247 14 G HA3 0.566 4.526 3.960 0.000 0.000 0.247 14 G C 0.863 175.765 174.900 0.004 0.000 1.161 14 G CA 1.251 46.354 45.100 0.004 0.000 1.739 14 G HN 1.914 nan 8.290 nan 0.000 0.619 15 A N -0.212 122.612 122.820 0.007 0.000 1.726 15 A HA -0.100 4.220 4.320 0.000 0.000 0.224 15 A C 0.766 178.353 177.584 0.005 0.000 1.317 15 A CA 1.359 53.401 52.037 0.009 0.000 0.685 15 A CB -1.449 17.555 19.000 0.007 0.000 1.175 15 A HN 0.779 nan 8.150 nan 0.000 0.230 16 K N -0.726 119.680 120.400 0.009 0.000 2.570 16 K HA 0.120 4.440 4.320 0.000 0.000 0.201 16 K C 0.133 176.740 176.600 0.012 0.000 1.730 16 K CA -0.236 56.051 56.287 0.001 0.000 1.034 16 K CB 0.445 32.944 32.500 -0.001 0.000 1.471 16 K HN 0.511 nan 8.250 nan 0.000 0.608 17 R N 1.173 121.694 120.500 0.034 0.000 2.255 17 R HA 0.331 4.671 4.340 0.000 0.000 0.326 17 R C -0.286 176.085 176.300 0.119 0.000 0.986 17 R CA -0.401 55.735 56.100 0.060 0.000 0.847 17 R CB 0.460 30.787 30.300 0.045 0.000 1.111 17 R HN 0.228 nan 8.270 nan 0.000 0.452 18 H N 1.947 121.019 119.070 0.003 0.000 1.942 18 H HA 0.293 4.849 4.556 0.000 0.000 0.268 18 H C -0.242 175.089 175.328 0.003 0.000 1.730 18 H CA -0.180 55.870 56.048 0.003 0.000 1.421 18 H CB 0.498 30.262 29.762 0.004 0.000 1.749 18 H HN 0.335 nan 8.280 nan 0.000 0.620 19 R N 0.876 121.271 120.500 -0.176 0.000 2.382 19 R HA -0.116 4.224 4.340 0.000 0.000 0.344 19 R C -0.841 175.336 176.300 -0.206 0.000 1.012 19 R CA 0.002 55.989 56.100 -0.189 0.000 0.652 19 R CB -0.902 29.367 30.300 -0.051 0.000 2.004 19 R HN 0.517 nan 8.270 nan 0.000 0.454 20 K N 1.211 121.428 120.400 -0.306 0.000 2.107 20 K HA 0.361 4.681 4.320 0.000 0.000 0.251 20 K C 0.317 176.851 176.600 -0.109 0.000 1.012 20 K CA -0.534 55.643 56.287 -0.184 0.000 0.920 20 K CB 0.999 33.385 32.500 -0.190 0.000 1.033 20 K HN 0.128 nan 8.250 nan 0.000 0.478 21 V N 4.224 124.097 119.914 -0.069 0.000 2.599 21 V HA 0.011 4.131 4.120 0.000 0.000 0.300 21 V C 0.306 176.376 176.094 -0.041 0.000 1.034 21 V CA 0.090 62.363 62.300 -0.045 0.000 1.115 21 V CB 0.328 32.133 31.823 -0.030 0.000 0.934 21 V HN 0.565 nan 8.190 nan 0.000 0.485 22 L N 7.715 128.919 121.223 -0.032 0.000 2.264 22 L HA 0.665 5.005 4.340 0.000 0.000 0.289 22 L C 0.290 177.151 176.870 -0.015 0.000 1.044 22 L CA -0.219 54.607 54.840 -0.024 0.000 0.807 22 L CB 0.652 42.699 42.059 -0.020 0.000 1.192 22 L HN 0.789 nan 8.230 nan 0.000 0.425 23 R N 1.019 121.511 120.500 -0.012 0.000 2.680 23 R HA 0.391 4.731 4.340 0.000 0.000 0.269 23 R C -0.765 175.533 176.300 -0.004 0.000 1.026 23 R CA -0.921 55.175 56.100 -0.007 0.000 0.889 23 R CB 1.190 31.486 30.300 -0.007 0.000 1.241 23 R HN 0.383 nan 8.270 nan 0.000 0.463 24 D N 0.140 120.540 120.400 0.000 0.000 2.983 24 D HA -0.153 4.487 4.640 0.000 0.000 0.225 24 D C -0.078 176.224 176.300 0.004 0.000 1.174 24 D CA 1.156 55.158 54.000 0.003 0.000 0.831 24 D CB -0.628 40.173 40.800 0.001 0.000 1.104 24 D HN 0.708 nan 8.370 nan 0.000 0.421 25 N N -0.159 118.543 118.700 0.004 0.000 2.512 25 N HA -0.092 4.649 4.740 0.000 0.000 0.183 25 N C 1.835 177.351 175.510 0.010 0.000 1.073 25 N CA 0.374 53.427 53.050 0.006 0.000 0.911 25 N CB 0.031 38.521 38.487 0.004 0.000 0.964 25 N HN 0.433 nan 8.380 nan 0.000 0.447 26 I N 1.696 122.274 120.570 0.013 0.000 2.567 26 I HA -0.185 3.985 4.170 0.000 0.000 0.257 26 I C 1.864 177.992 176.117 0.018 0.000 1.184 26 I CA 1.182 62.494 61.300 0.019 0.000 1.451 26 I CB -0.076 37.938 38.000 0.022 0.000 1.089 26 I HN -0.020 nan 8.210 nan 0.000 0.441 27 Q N 0.047 119.854 119.800 0.013 0.000 2.436 27 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 27 Q C 2.097 178.099 176.000 0.004 0.000 0.965 27 Q CA 0.986 56.795 55.803 0.009 0.000 0.910 27 Q CB -0.466 28.275 28.738 0.004 0.000 0.980 27 Q HN 0.618 nan 8.270 nan 0.000 0.491 28 G N 0.223 109.027 108.800 0.006 0.000 2.534 28 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 28 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 28 G C 0.706 175.609 174.900 0.006 0.000 1.128 28 G CA -0.093 45.009 45.100 0.004 0.000 0.784 28 G HN 0.164 nan 8.290 nan 0.000 0.542 29 I N 3.360 123.937 120.570 0.012 0.000 2.260 29 I HA 0.151 4.321 4.170 0.000 0.000 0.297 29 I C 1.186 177.313 176.117 0.016 0.000 1.143 29 I CA -0.921 60.390 61.300 0.018 0.000 1.271 29 I CB -0.847 37.169 38.000 0.027 0.000 1.461 29 I HN -0.005 nan 8.210 nan 0.000 0.530 30 T N 1.654 116.207 114.554 -0.001 0.000 2.813 30 T HA 0.165 4.515 4.350 0.000 0.000 0.297 30 T C 1.318 175.987 174.700 -0.052 0.000 1.036 30 T CA -0.512 61.570 62.100 -0.030 0.000 1.044 30 T CB 1.592 70.434 68.868 -0.042 0.000 0.993 30 T HN 0.608 nan 8.240 nan 0.000 0.535 31 K N 0.958 121.255 120.400 -0.172 0.000 2.032 31 K HA -0.063 4.257 4.320 0.000 0.000 0.209 31 K C -0.850 175.640 176.600 -0.184 0.000 1.048 31 K CA 1.333 57.379 56.287 -0.403 0.000 0.927 31 K CB -1.270 30.804 32.500 -0.709 0.000 0.712 31 K HN 0.427 nan 8.250 nan 0.000 0.441 32 P HA -0.124 nan 4.420 nan 0.000 0.215 32 P C 0.899 178.198 177.300 -0.003 0.000 1.153 32 P CA 1.896 64.966 63.100 -0.049 0.000 0.853 32 P CB -0.055 31.617 31.700 -0.046 0.000 0.788 33 A N -0.661 122.159 122.820 -0.001 0.000 1.873 33 A HA -0.168 4.152 4.320 0.000 0.000 0.215 33 A C 2.197 179.806 177.584 0.042 0.000 1.186 33 A CA 1.464 53.511 52.037 0.016 0.000 0.616 33 A CB -1.622 17.385 19.000 0.011 0.000 0.823 33 A HN 0.104 nan 8.150 nan 0.000 0.442 34 I N -0.989 119.630 120.570 0.082 0.000 2.286 34 I HA -0.240 3.930 4.170 0.000 0.000 0.248 34 I C 2.681 178.880 176.117 0.137 0.000 1.115 34 I CA 1.580 62.957 61.300 0.128 0.000 1.392 34 I CB -0.298 37.853 38.000 0.252 0.000 1.065 34 I HN 0.369 nan 8.210 nan 0.000 0.418 35 R N 1.201 121.807 120.500 0.176 0.000 2.081 35 R HA -0.166 4.174 4.340 0.000 0.000 0.235 35 R C 2.481 178.820 176.300 0.066 0.000 1.131 35 R CA 1.481 57.667 56.100 0.143 0.000 0.960 35 R CB -0.100 30.274 30.300 0.124 0.000 0.856 35 R HN 0.264 nan 8.270 nan 0.000 0.436 36 R N 0.185 120.712 120.500 0.045 0.000 2.081 36 R HA -0.116 4.224 4.340 0.000 0.000 0.235 36 R C 2.433 178.743 176.300 0.016 0.000 1.131 36 R CA 1.627 57.741 56.100 0.024 0.000 0.960 36 R CB -0.423 29.886 30.300 0.015 0.000 0.856 36 R HN 0.262 nan 8.270 nan 0.000 0.436 37 L N 0.132 121.364 121.223 0.015 0.000 2.046 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.694 179.561 176.870 -0.005 0.000 1.077 37 L CA 1.333 56.172 54.840 -0.002 0.000 0.747 37 L CB -0.569 41.484 42.059 -0.010 0.000 0.896 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 A N -0.342 122.481 122.820 0.005 0.000 1.933 38 A HA -0.165 4.155 4.320 0.000 0.000 0.218 38 A C 2.390 179.973 177.584 -0.003 0.000 1.175 38 A CA 1.172 53.206 52.037 -0.006 0.000 0.628 38 A CB -0.352 18.646 19.000 -0.003 0.000 0.814 38 A HN 0.233 nan 8.150 nan 0.000 0.444 39 R N -0.477 120.027 120.500 0.007 0.000 2.073 39 R HA -0.124 4.216 4.340 0.000 0.000 0.234 39 R C 2.308 178.608 176.300 -0.001 0.000 1.134 39 R CA 1.702 57.805 56.100 0.005 0.000 0.952 39 R CB -0.762 29.544 30.300 0.011 0.000 0.850 39 R HN 0.673 nan 8.270 nan 0.000 0.433 40 R N 0.298 120.797 120.500 -0.002 0.000 2.152 40 R HA -0.078 4.262 4.340 0.000 0.000 0.232 40 R C 1.899 178.193 176.300 -0.011 0.000 1.117 40 R CA 1.565 57.661 56.100 -0.006 0.000 0.981 40 R CB -0.437 29.858 30.300 -0.007 0.000 0.870 40 R HN 0.297 nan 8.270 nan 0.000 0.451 41 G N -1.165 107.626 108.800 -0.014 0.000 2.848 41 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 41 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 41 G C 0.797 175.688 174.900 -0.015 0.000 1.152 41 G CA 0.340 45.429 45.100 -0.019 0.000 0.789 41 G HN 0.550 nan 8.290 nan 0.000 0.531 42 G N -1.248 107.546 108.800 -0.011 0.000 2.136 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 42 G C 0.182 175.077 174.900 -0.009 0.000 0.989 42 G CA 0.106 45.201 45.100 -0.009 0.000 0.682 42 G HN 0.662 nan 8.290 nan 0.000 0.522 43 V N 0.677 120.585 119.914 -0.010 0.000 2.498 43 V HA 0.415 4.535 4.120 0.000 0.000 0.279 43 V C 1.453 177.545 176.094 -0.004 0.000 1.048 43 V CA 0.768 63.062 62.300 -0.011 0.000 0.967 43 V CB 1.643 33.455 31.823 -0.018 0.000 0.988 43 V HN 0.381 nan 8.190 nan 0.000 0.473 44 K N 3.962 124.359 120.400 -0.004 0.000 2.348 44 K HA 0.253 4.573 4.320 0.000 0.000 0.194 44 K C 0.826 177.429 176.600 0.005 0.000 1.052 44 K CA 0.138 56.426 56.287 0.002 0.000 1.004 44 K CB 0.495 32.995 32.500 -0.000 0.000 0.873 44 K HN 0.604 nan 8.250 nan 0.000 0.523 45 R N 0.569 121.069 120.500 -0.001 0.000 2.604 45 R HA 0.452 4.792 4.340 0.000 0.000 0.281 45 R C -1.675 174.618 176.300 -0.012 0.000 1.020 45 R CA -0.503 55.598 56.100 0.002 0.000 0.899 45 R CB 1.420 31.720 30.300 -0.000 0.000 1.205 45 R HN 0.008 nan 8.270 nan 0.000 0.450 46 I N 2.452 123.017 120.570 -0.007 0.000 2.499 46 I HA 0.232 4.402 4.170 0.000 0.000 0.288 46 I C -0.047 176.034 176.117 -0.059 0.000 1.048 46 I CA -0.835 60.431 61.300 -0.057 0.000 1.062 46 I CB 2.183 40.145 38.000 -0.064 0.000 1.238 46 I HN 0.641 nan 8.210 nan 0.000 0.426 47 S N 3.761 119.402 115.700 -0.097 0.000 2.576 47 S HA 0.221 4.691 4.470 0.000 0.000 0.276 47 S C 1.403 175.948 174.600 -0.091 0.000 1.339 47 S CA 0.201 58.361 58.200 -0.067 0.000 1.039 47 S CB 1.509 64.670 63.200 -0.065 0.000 0.902 47 S HN 0.861 nan 8.310 nan 0.000 0.516 48 G N 2.223 111.030 108.800 0.013 0.000 2.462 48 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 48 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 48 G C 1.129 176.062 174.900 0.055 0.000 1.121 48 G CA 0.697 45.859 45.100 0.104 0.000 0.758 48 G HN 0.738 nan 8.290 nan 0.000 0.559 49 L N 0.637 121.843 121.223 -0.027 0.000 2.554 49 L HA 0.143 4.483 4.340 0.000 0.000 0.226 49 L C 2.328 179.130 176.870 -0.112 0.000 1.137 49 L CA -0.354 54.467 54.840 -0.031 0.000 0.863 49 L CB -0.107 41.938 42.059 -0.024 0.000 0.985 49 L HN 0.108 nan 8.230 nan 0.000 0.451 50 I N -0.480 119.926 120.570 -0.273 0.000 2.361 50 I HA -0.290 3.880 4.170 0.000 0.000 0.251 50 I C 2.358 178.256 176.117 -0.364 0.000 1.133 50 I CA 1.839 62.922 61.300 -0.362 0.000 1.413 50 I CB -0.819 36.883 38.000 -0.496 0.000 1.073 50 I HN 0.272 nan 8.210 nan 0.000 0.424 51 Y N 0.880 121.177 120.300 -0.005 0.000 2.145 51 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 51 Y C 2.673 178.570 175.900 -0.004 0.000 1.145 51 Y CA 1.253 59.350 58.100 -0.005 0.000 1.148 51 Y CB -0.525 37.932 38.460 -0.005 0.000 0.981 51 Y HN 0.081 nan 8.280 nan 0.000 0.507 52 E N 0.602 120.870 120.200 0.113 0.000 2.152 52 E HA -0.172 4.178 4.350 0.000 0.000 0.192 52 E C 1.934 178.551 176.600 0.028 0.000 0.983 52 E CA 1.025 57.465 56.400 0.068 0.000 0.818 52 E CB -0.063 29.670 29.700 0.056 0.000 0.758 52 E HN 0.401 nan 8.360 nan 0.000 0.467 53 E N -0.782 119.416 120.200 -0.003 0.000 2.077 53 E HA -0.120 4.230 4.350 0.000 0.000 0.193 53 E C 1.805 178.398 176.600 -0.012 0.000 0.989 53 E CA 1.891 58.282 56.400 -0.016 0.000 0.800 53 E CB -0.379 29.295 29.700 -0.042 0.000 0.746 53 E HN 0.210 nan 8.360 nan 0.000 0.452 54 T N 0.229 114.772 114.554 -0.019 0.000 2.777 54 T HA -0.088 4.262 4.350 0.000 0.000 0.266 54 T C 1.794 176.502 174.700 0.014 0.000 1.040 54 T CA 1.286 63.379 62.100 -0.011 0.000 1.141 54 T CB -0.189 68.671 68.868 -0.014 0.000 0.868 54 T HN 0.163 nan 8.240 nan 0.000 0.444 55 R N 0.492 121.012 120.500 0.034 0.000 2.081 55 R HA -0.041 4.299 4.340 0.000 0.000 0.235 55 R C 2.894 179.214 176.300 0.034 0.000 1.131 55 R CA 1.370 57.493 56.100 0.038 0.000 0.960 55 R CB -0.751 29.577 30.300 0.046 0.000 0.856 55 R HN 0.437 nan 8.270 nan 0.000 0.436 56 G N 0.364 109.181 108.800 0.028 0.000 2.418 56 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 56 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 56 G C 1.459 176.381 174.900 0.035 0.000 1.158 56 G CA 0.768 45.884 45.100 0.028 0.000 0.771 56 G HN 0.140 nan 8.290 nan 0.000 0.545 57 V N 0.692 120.624 119.914 0.030 0.000 2.358 57 V HA -0.110 4.010 4.120 0.000 0.000 0.246 57 V C 2.665 178.803 176.094 0.073 0.000 1.047 57 V CA 1.602 63.927 62.300 0.042 0.000 1.035 57 V CB -0.355 31.477 31.823 0.015 0.000 0.658 57 V HN 0.367 nan 8.190 nan 0.000 0.452 58 L N 0.524 121.778 121.223 0.052 0.000 2.093 58 L HA -0.144 4.196 4.340 0.000 0.000 0.208 58 L C 2.377 179.326 176.870 0.132 0.000 1.085 58 L CA 2.181 57.069 54.840 0.080 0.000 0.755 58 L CB -0.786 41.294 42.059 0.033 0.000 0.904 58 L HN 0.275 nan 8.230 nan 0.000 0.435 59 K N -1.016 119.435 120.400 0.086 0.000 2.057 59 K HA -0.143 4.177 4.320 0.000 0.000 0.207 59 K C 1.884 178.531 176.600 0.078 0.000 1.049 59 K CA 1.877 58.208 56.287 0.072 0.000 0.931 59 K CB -0.154 32.373 32.500 0.046 0.000 0.714 59 K HN 0.284 nan 8.250 nan 0.000 0.440 60 V N 1.068 121.031 119.914 0.081 0.000 2.295 60 V HA -0.229 3.891 4.120 0.000 0.000 0.246 60 V C 2.043 178.190 176.094 0.089 0.000 1.049 60 V CA 1.961 64.302 62.300 0.068 0.000 1.024 60 V CB -0.600 31.262 31.823 0.064 0.000 0.648 60 V HN 0.357 nan 8.190 nan 0.000 0.447 61 F N 0.243 120.191 119.950 -0.002 0.000 2.069 61 F HA -0.216 4.311 4.527 0.000 0.000 0.298 61 F C 2.112 177.910 175.800 -0.003 0.000 1.113 61 F CA 1.838 59.836 58.000 -0.003 0.000 1.214 61 F CB -0.241 38.756 39.000 -0.004 0.000 0.978 61 F HN 0.010 nan 8.300 nan 0.000 0.474 62 L N -0.004 121.331 121.223 0.187 0.000 2.046 62 L HA -0.218 4.122 4.340 0.000 0.000 0.208 62 L C 2.420 179.266 176.870 -0.041 0.000 1.077 62 L CA 1.725 56.604 54.840 0.064 0.000 0.747 62 L CB -0.764 41.367 42.059 0.119 0.000 0.896 62 L HN 0.208 nan 8.230 nan 0.000 0.432 63 E N -0.052 120.136 120.200 -0.019 0.000 2.085 63 E HA -0.228 4.122 4.350 0.000 0.000 0.194 63 E C 1.927 178.482 176.600 -0.074 0.000 0.994 63 E CA 1.351 57.730 56.400 -0.034 0.000 0.801 63 E CB -0.061 29.629 29.700 -0.016 0.000 0.743 63 E HN 0.467 nan 8.360 nan 0.000 0.453 64 N N 0.144 118.773 118.700 -0.118 0.000 2.106 64 N HA -0.118 4.622 4.740 0.000 0.000 0.188 64 N C 1.922 177.323 175.510 -0.181 0.000 1.029 64 N CA 0.905 53.866 53.050 -0.148 0.000 0.848 64 N CB -0.387 37.995 38.487 -0.175 0.000 1.007 64 N HN 0.008 nan 8.380 nan 0.000 0.423 65 V N 1.538 121.281 119.914 -0.285 0.000 2.307 65 V HA -0.110 4.010 4.120 0.000 0.000 0.245 65 V C 2.264 178.294 176.094 -0.107 0.000 1.045 65 V CA 1.071 63.228 62.300 -0.238 0.000 1.024 65 V CB -0.398 31.208 31.823 -0.362 0.000 0.651 65 V HN 0.196 nan 8.190 nan 0.000 0.449 66 I N -0.162 120.354 120.570 -0.090 0.000 2.226 66 I HA -0.263 3.907 4.170 0.000 0.000 0.245 66 I C 2.755 178.855 176.117 -0.028 0.000 1.100 66 I CA 1.728 63.004 61.300 -0.039 0.000 1.374 66 I CB -0.422 37.562 38.000 -0.027 0.000 1.057 66 I HN 0.244 nan 8.210 nan 0.000 0.413 67 R N 1.062 121.534 120.500 -0.046 0.000 2.094 67 R HA -0.234 4.106 4.340 0.000 0.000 0.239 67 R C 1.817 178.087 176.300 -0.050 0.000 1.137 67 R CA 2.383 58.457 56.100 -0.044 0.000 0.943 67 R CB -0.255 30.013 30.300 -0.053 0.000 0.850 67 R HN 0.279 nan 8.270 nan 0.000 0.433 68 D N 0.074 120.442 120.400 -0.053 0.000 2.144 68 D HA -0.083 4.557 4.640 0.000 0.000 0.200 68 D C 1.724 178.046 176.300 0.036 0.000 0.978 68 D CA 1.410 55.371 54.000 -0.065 0.000 0.833 68 D CB -0.244 40.545 40.800 -0.020 0.000 0.961 68 D HN 0.423 nan 8.370 nan 0.000 0.470 69 A N 0.449 123.331 122.820 0.103 0.000 1.902 69 A HA -0.125 4.195 4.320 0.000 0.000 0.217 69 A C 2.440 180.112 177.584 0.146 0.000 1.181 69 A CA 1.107 53.256 52.037 0.188 0.000 0.623 69 A CB -0.666 18.385 19.000 0.086 0.000 0.818 69 A HN 0.153 nan 8.150 nan 0.000 0.443 70 V N -0.254 119.697 119.914 0.061 0.000 2.515 70 V HA -0.183 3.937 4.120 0.000 0.000 0.250 70 V C 2.659 178.775 176.094 0.036 0.000 1.058 70 V CA 2.279 64.606 62.300 0.046 0.000 1.064 70 V CB -1.120 30.713 31.823 0.017 0.000 0.675 70 V HN 0.600 nan 8.190 nan 0.000 0.461 71 T N -0.879 113.662 114.554 -0.022 0.000 2.788 71 T HA -0.196 4.154 4.350 0.000 0.000 0.268 71 T C 1.728 176.398 174.700 -0.051 0.000 1.044 71 T CA 1.753 63.803 62.100 -0.084 0.000 1.139 71 T CB -0.350 68.396 68.868 -0.204 0.000 0.867 71 T HN 0.515 nan 8.240 nan 0.000 0.454 72 Y N 1.507 121.845 120.300 0.063 0.000 2.200 72 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 72 Y C 3.057 179.030 175.900 0.121 0.000 1.137 72 Y CA 1.077 59.236 58.100 0.098 0.000 1.163 72 Y CB -0.700 37.833 38.460 0.122 0.000 0.988 72 Y HN 0.159 nan 8.280 nan 0.000 0.518 73 T N -0.152 114.545 114.554 0.238 0.000 2.652 73 T HA -0.212 4.138 4.350 0.000 0.000 0.267 73 T C 1.580 176.349 174.700 0.115 0.000 1.039 73 T CA 1.781 63.972 62.100 0.151 0.000 1.153 73 T CB -0.297 68.630 68.868 0.099 0.000 0.863 73 T HN 0.416 nan 8.240 nan 0.000 0.428 74 E N -0.067 120.189 120.200 0.094 0.000 2.106 74 E HA -0.174 4.176 4.350 0.000 0.000 0.192 74 E C 2.123 178.763 176.600 0.066 0.000 0.984 74 E CA 1.085 57.521 56.400 0.061 0.000 0.806 74 E CB -0.212 29.512 29.700 0.040 0.000 0.750 74 E HN 0.619 nan 8.360 nan 0.000 0.458 75 H N 0.410 119.499 119.070 0.033 0.000 2.421 75 H HA -0.005 4.551 4.556 0.000 0.000 0.298 75 H C 1.562 176.920 175.328 0.050 0.000 1.087 75 H CA 1.531 57.599 56.048 0.033 0.000 1.330 75 H CB 0.085 29.869 29.762 0.038 0.000 1.388 75 H HN 0.115 nan 8.280 nan 0.000 0.526 76 A N 0.098 122.971 122.820 0.089 0.000 2.251 76 A HA 0.130 4.450 4.320 0.000 0.000 0.209 76 A C 0.757 178.339 177.584 -0.003 0.000 1.187 76 A CA 0.368 52.433 52.037 0.048 0.000 0.823 76 A CB -0.217 18.864 19.000 0.136 0.000 0.846 76 A HN 0.540 nan 8.150 nan 0.000 0.486 77 K N -0.963 119.424 120.400 -0.022 0.000 3.129 77 K HA -0.179 4.141 4.320 0.000 0.000 0.273 77 K C -0.117 176.486 176.600 0.006 0.000 1.123 77 K CA 0.868 57.144 56.287 -0.018 0.000 0.800 77 K CB -1.201 31.276 32.500 -0.038 0.000 1.238 77 K HN 0.629 nan 8.250 nan 0.000 0.492 78 R N 0.262 120.778 120.500 0.026 0.000 2.674 78 R HA 0.318 4.658 4.340 0.000 0.000 0.266 78 R C 0.873 177.190 176.300 0.028 0.000 1.016 78 R CA -0.663 55.455 56.100 0.030 0.000 1.062 78 R CB 0.747 31.074 30.300 0.045 0.000 1.142 78 R HN 0.031 nan 8.270 nan 0.000 0.517 79 K N -0.059 120.355 120.400 0.024 0.000 2.374 79 K HA 0.150 4.470 4.320 0.000 0.000 0.202 79 K C -0.427 176.187 176.600 0.023 0.000 1.040 79 K CA 0.320 56.620 56.287 0.021 0.000 1.085 79 K CB 1.292 33.802 32.500 0.016 0.000 0.873 79 K HN 0.435 nan 8.250 nan 0.000 0.539 80 T N 1.499 116.070 114.554 0.027 0.000 2.786 80 T HA 0.255 4.605 4.350 0.000 0.000 0.283 80 T C -0.230 174.489 174.700 0.032 0.000 0.992 80 T CA -0.567 61.549 62.100 0.026 0.000 0.954 80 T CB 2.246 71.128 68.868 0.024 0.000 0.934 80 T HN -0.249 nan 8.240 nan 0.000 0.440 81 V N 5.003 124.934 119.914 0.028 0.000 2.470 81 V HA 0.285 4.405 4.120 0.000 0.000 0.276 81 V C 1.191 177.296 176.094 0.018 0.000 1.040 81 V CA -0.455 61.863 62.300 0.030 0.000 1.008 81 V CB 0.307 32.143 31.823 0.022 0.000 0.990 81 V HN 1.091 nan 8.190 nan 0.000 0.477 82 T N 2.392 116.956 114.554 0.017 0.000 2.902 82 T HA 0.590 4.940 4.350 0.000 0.000 0.280 82 T C 1.285 175.964 174.700 -0.034 0.000 0.992 82 T CA -0.091 62.008 62.100 -0.002 0.000 1.015 82 T CB 1.772 70.640 68.868 0.000 0.000 1.044 82 T HN 0.661 nan 8.240 nan 0.000 0.520 83 A N 1.082 123.883 122.820 -0.032 0.000 1.933 83 A HA -0.014 4.306 4.320 0.000 0.000 0.218 83 A C 2.307 179.811 177.584 -0.134 0.000 1.175 83 A CA 1.145 53.149 52.037 -0.055 0.000 0.628 83 A CB -0.871 18.162 19.000 0.054 0.000 0.814 83 A HN 0.747 nan 8.150 nan 0.000 0.444 84 M N 0.234 119.729 119.600 -0.176 0.000 2.159 84 M HA -0.117 4.363 4.480 0.000 0.000 0.263 84 M C 1.371 177.362 176.300 -0.516 0.000 1.063 84 M CA 1.266 56.304 55.300 -0.437 0.000 1.110 84 M CB -1.460 30.910 32.600 -0.383 0.000 1.374 84 M HN 0.368 nan 8.290 nan 0.000 0.411 85 D N -0.064 120.224 120.400 -0.186 0.000 2.123 85 D HA -0.113 4.527 4.640 0.000 0.000 0.196 85 D C 2.248 178.527 176.300 -0.035 0.000 0.992 85 D CA 1.117 55.098 54.000 -0.033 0.000 0.833 85 D CB -0.213 40.641 40.800 0.090 0.000 0.954 85 D HN 0.182 nan 8.370 nan 0.000 0.455 86 V N 0.733 120.598 119.914 -0.082 0.000 2.307 86 V HA -0.186 3.934 4.120 0.000 0.000 0.245 86 V C 2.711 178.747 176.094 -0.096 0.000 1.045 86 V CA 0.925 63.182 62.300 -0.072 0.000 1.024 86 V CB -0.440 31.314 31.823 -0.114 0.000 0.651 86 V HN 0.042 nan 8.190 nan 0.000 0.449 87 V N -0.814 118.989 119.914 -0.184 0.000 2.332 87 V HA -0.319 3.801 4.120 0.000 0.000 0.248 87 V C 2.151 178.189 176.094 -0.093 0.000 1.055 87 V CA 2.271 64.478 62.300 -0.156 0.000 1.038 87 V CB -0.803 30.883 31.823 -0.228 0.000 0.651 87 V HN 0.579 nan 8.190 nan 0.000 0.450 88 Y N -0.039 120.183 120.300 -0.130 0.000 2.242 88 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 88 Y C 2.554 178.419 175.900 -0.058 0.000 1.137 88 Y CA 0.666 58.628 58.100 -0.229 0.000 1.181 88 Y CB -0.380 37.663 38.460 -0.695 0.000 0.989 88 Y HN 0.246 nan 8.280 nan 0.000 0.527 89 A N 0.378 123.312 122.820 0.189 0.000 1.902 89 A HA -0.151 4.169 4.320 0.000 0.000 0.217 89 A C 2.163 179.810 177.584 0.105 0.000 1.181 89 A CA 1.308 53.495 52.037 0.250 0.000 0.623 89 A CB -0.985 18.125 19.000 0.182 0.000 0.818 89 A HN 0.461 nan 8.150 nan 0.000 0.443 90 L N -0.691 120.564 121.223 0.053 0.000 2.046 90 L HA -0.193 4.147 4.340 0.000 0.000 0.208 90 L C 2.655 179.562 176.870 0.062 0.000 1.077 90 L CA 1.904 56.764 54.840 0.033 0.000 0.747 90 L CB -0.384 41.697 42.059 0.036 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.432 91 K N 0.918 121.372 120.400 0.090 0.000 2.063 91 K HA -0.224 4.096 4.320 0.000 0.000 0.208 91 K C 2.247 178.900 176.600 0.088 0.000 1.048 91 K CA 1.723 58.069 56.287 0.099 0.000 0.928 91 K CB -0.036 32.545 32.500 0.135 0.000 0.713 91 K HN 0.324 nan 8.250 nan 0.000 0.442 92 R N 0.099 120.664 120.500 0.108 0.000 2.235 92 R HA -0.090 4.250 4.340 0.000 0.000 0.213 92 R C 1.059 177.391 176.300 0.054 0.000 1.059 92 R CA 1.195 57.350 56.100 0.092 0.000 0.997 92 R CB -0.083 30.300 30.300 0.138 0.000 0.884 92 R HN 0.279 nan 8.270 nan 0.000 0.462 93 Q N 0.446 120.270 119.800 0.041 0.000 2.246 93 Q HA 0.187 4.527 4.340 0.000 0.000 0.202 93 Q C 0.200 176.217 176.000 0.029 0.000 0.883 93 Q CA 0.244 56.055 55.803 0.014 0.000 0.952 93 Q CB 1.232 29.952 28.738 -0.031 0.000 1.078 93 Q HN 0.628 nan 8.270 nan 0.000 0.493 94 G N 2.119 110.943 108.800 0.040 0.000 2.221 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 94 G C 0.159 175.088 174.900 0.049 0.000 1.041 94 G CA -0.056 45.069 45.100 0.041 0.000 0.807 94 G HN 0.180 nan 8.290 nan 0.000 0.502 95 R N 0.548 121.083 120.500 0.059 0.000 2.834 95 R HA 0.212 4.552 4.340 0.000 0.000 0.362 95 R C 0.447 176.782 176.300 0.059 0.000 1.147 95 R CA -0.173 55.973 56.100 0.077 0.000 1.125 95 R CB -0.269 30.115 30.300 0.139 0.000 1.361 95 R HN 0.279 nan 8.270 nan 0.000 0.598 96 T N 2.008 116.585 114.554 0.038 0.000 2.891 96 T HA -0.024 4.326 4.350 0.000 0.000 0.296 96 T C 0.159 174.868 174.700 0.015 0.000 1.025 96 T CA 0.560 62.687 62.100 0.045 0.000 1.149 96 T CB 0.325 69.219 68.868 0.042 0.000 1.007 96 T HN 0.122 nan 8.240 nan 0.000 0.528 97 L N 5.112 126.395 121.223 0.099 0.000 2.333 97 L HA 0.558 4.898 4.340 0.000 0.000 0.280 97 L C -1.492 175.571 176.870 0.321 0.000 1.004 97 L CA -0.758 54.166 54.840 0.140 0.000 0.820 97 L CB 0.976 43.122 42.059 0.144 0.000 1.247 97 L HN 0.450 nan 8.230 nan 0.000 0.416 98 Y N 3.436 123.804 120.300 0.113 0.000 2.457 98 Y HA 0.689 5.239 4.550 0.000 0.000 0.333 98 Y C 1.212 177.156 175.900 0.074 0.000 1.119 98 Y CA -1.104 57.042 58.100 0.076 0.000 1.143 98 Y CB 1.977 40.459 38.460 0.037 0.000 1.230 98 Y HN 0.741 nan 8.280 nan 0.000 0.469 99 G N 0.678 109.549 108.800 0.117 0.000 2.231 99 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 99 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 99 G C 0.098 174.691 174.900 -0.511 0.000 0.996 99 G CA -0.302 44.688 45.100 -0.184 0.000 0.645 99 G HN 0.471 nan 8.290 nan 0.000 0.498 100 F N 1.711 121.668 119.950 0.012 0.000 2.764 100 F HA 0.541 5.068 4.527 0.000 0.000 0.310 100 F C 1.309 177.077 175.800 -0.053 0.000 1.124 100 F CA 0.643 58.631 58.000 -0.020 0.000 1.252 100 F CB 1.300 40.287 39.000 -0.022 0.000 1.010 100 F HN 0.854 nan 8.300 nan 0.000 0.518 101 G N -0.408 108.409 108.800 0.028 0.000 2.541 101 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 101 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 101 G C -0.070 174.817 174.900 -0.021 0.000 1.286 101 G CA -0.385 44.708 45.100 -0.012 0.000 0.894 101 G HN 1.047 nan 8.290 nan 0.000 0.575 102 G N 0.000 108.785 108.800 -0.025 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.109 45.100 0.015 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925