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 3h8u_1_B DATA FIRST_RESID 10 DATA SEQUENCE ESRIFSVDEY VRPSNGEPIR SVVLETNDSV VVVWHAHPGQ EIASHVHPHG DATA SEQUENCE QDTWTVISGE AEYHQGNGIV THLKAGDIAI AKPGQVHGAX NSGPEPFIFV DATA SEQUENCE SVVAPGNAGF ALAEK 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.581 176.600 -0.031 0.000 1.382 10 E CA 0.000 56.401 56.400 0.002 0.000 0.976 10 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 11 S N 0.209 115.868 115.700 -0.068 0.000 2.564 11 S HA 0.406 4.876 4.470 0.000 0.000 0.278 11 S C 0.654 175.061 174.600 -0.322 0.000 1.333 11 S CA 0.146 58.205 58.200 -0.235 0.000 1.048 11 S CB 0.631 63.613 63.200 -0.363 0.000 0.900 11 S HN 0.417 nan 8.310 nan 0.000 0.505 12 R N 2.836 123.129 120.500 -0.345 0.000 2.437 12 R HA 0.398 4.738 4.340 0.000 0.000 0.257 12 R C -0.395 175.703 176.300 -0.337 0.000 0.927 12 R CA 0.127 56.099 56.100 -0.214 0.000 1.078 12 R CB 0.331 30.594 30.300 -0.061 0.000 1.161 12 R HN 0.528 nan 8.270 nan 0.000 0.529 13 I N 0.749 120.927 120.570 -0.654 0.000 2.545 13 I HA 0.377 4.547 4.170 0.000 0.000 0.292 13 I C -1.188 174.500 176.117 -0.714 0.000 1.040 13 I CA -0.856 60.184 61.300 -0.433 0.000 1.068 13 I CB 1.934 39.814 38.000 -0.201 0.000 1.251 13 I HN -0.188 nan 8.210 nan 0.000 0.424 14 F N 2.895 122.842 119.950 -0.006 0.000 2.557 14 F HA 0.379 4.906 4.527 0.000 0.000 0.316 14 F C 0.121 175.955 175.800 0.057 0.000 1.141 14 F CA -0.672 57.345 58.000 0.028 0.000 0.922 14 F CB 2.045 40.916 39.000 -0.215 0.000 1.194 14 F HN 0.205 nan 8.300 nan 0.000 0.443 15 S N 1.870 117.739 115.700 0.281 0.000 2.475 15 S HA 0.238 4.708 4.470 0.000 0.000 0.281 15 S C 1.039 175.776 174.600 0.228 0.000 1.198 15 S CA -0.681 57.628 58.200 0.182 0.000 1.063 15 S CB 1.721 64.984 63.200 0.105 0.000 0.972 15 S HN 0.532 nan 8.310 nan 0.000 0.486 16 V N 2.928 122.921 119.914 0.131 0.000 2.392 16 V HA -0.216 3.904 4.120 0.000 0.000 0.249 16 V C 2.169 178.317 176.094 0.091 0.000 1.059 16 V CA 2.307 64.666 62.300 0.099 0.000 1.051 16 V CB -0.721 31.120 31.823 0.029 0.000 0.658 16 V HN 0.933 nan 8.190 nan 0.000 0.455 17 D N -0.084 120.354 120.400 0.063 0.000 2.264 17 D HA -0.201 4.439 4.640 0.000 0.000 0.208 17 D C 1.748 178.047 176.300 -0.001 0.000 0.966 17 D CA 1.132 55.148 54.000 0.028 0.000 0.864 17 D CB -0.439 40.373 40.800 0.020 0.000 0.933 17 D HN 0.541 nan 8.370 nan 0.000 0.499 18 E N -1.211 118.996 120.200 0.011 0.000 2.285 18 E HA -0.073 4.277 4.350 0.000 0.000 0.194 18 E C 0.901 177.351 176.600 -0.249 0.000 0.997 18 E CA 0.454 56.788 56.400 -0.111 0.000 0.845 18 E CB -0.060 29.567 29.700 -0.120 0.000 0.782 18 E HN 0.433 nan 8.360 nan 0.000 0.491 19 Y N 0.257 120.526 120.300 -0.052 0.000 2.442 19 Y HA 0.046 4.597 4.550 0.001 0.000 0.250 19 Y C 0.930 176.748 175.900 -0.136 0.000 1.113 19 Y CA -0.466 57.581 58.100 -0.089 0.000 1.273 19 Y CB 0.829 39.235 38.460 -0.091 0.000 1.138 19 Y HN -0.167 nan 8.280 nan 0.000 0.522 20 V N 0.537 120.444 119.914 -0.013 0.000 2.673 20 V HA 0.202 4.322 4.120 0.000 0.000 0.303 20 V C 0.131 176.132 176.094 -0.156 0.000 1.046 20 V CA -0.491 61.760 62.300 -0.082 0.000 1.126 20 V CB 0.752 32.546 31.823 -0.048 0.000 0.934 20 V HN 0.160 nan 8.190 nan 0.000 0.487 21 R N 3.880 124.265 120.500 -0.192 0.000 2.564 21 R HA 0.401 4.741 4.340 0.000 0.000 0.282 21 R C -2.813 173.343 176.300 -0.241 0.000 1.573 21 R CA -1.690 54.293 56.100 -0.195 0.000 1.588 21 R CB 0.906 31.113 30.300 -0.155 0.000 1.154 21 R HN 0.601 nan 8.270 nan 0.000 0.606 22 P HA -0.040 nan 4.420 nan 0.000 0.264 22 P C -0.247 177.022 177.300 -0.052 0.000 1.183 22 P CA 0.470 63.295 63.100 -0.458 0.000 0.763 22 P CB 0.719 32.123 31.700 -0.495 0.000 0.807 23 S N -0.095 115.676 115.700 0.119 0.000 2.547 23 S HA 0.508 4.979 4.470 0.000 0.000 0.281 23 S C 1.103 175.835 174.600 0.219 0.000 1.118 23 S CA -0.193 58.091 58.200 0.141 0.000 0.947 23 S CB 0.854 64.116 63.200 0.103 0.000 1.053 23 S HN 0.334 nan 8.310 nan 0.000 0.482 24 N N 2.382 121.149 118.700 0.112 0.000 2.120 24 N HA 0.165 4.905 4.740 0.000 0.000 0.188 24 N C 1.109 176.673 175.510 0.090 0.000 1.024 24 N CA 1.257 54.345 53.050 0.063 0.000 0.852 24 N CB -1.085 37.414 38.487 0.019 0.000 1.003 24 N HN 1.106 nan 8.380 nan 0.000 0.424 25 G N -1.032 107.820 108.800 0.087 0.000 2.509 25 G HA2 0.443 4.403 3.960 0.000 0.000 0.269 25 G HA3 0.443 4.403 3.960 0.000 0.000 0.269 25 G C 0.376 175.348 174.900 0.121 0.000 1.416 25 G CA 0.529 45.682 45.100 0.088 0.000 1.052 25 G HN 0.915 nan 8.290 nan 0.000 0.542 26 E N 0.242 120.511 120.200 0.115 0.000 2.708 26 E HA 0.256 4.606 4.350 0.000 0.000 0.260 26 E C -2.198 174.508 176.600 0.177 0.000 0.937 26 E CA -0.687 55.800 56.400 0.145 0.000 0.953 26 E CB -1.250 28.529 29.700 0.132 0.000 0.915 26 E HN 0.362 nan 8.360 nan 0.000 0.487 27 P HA 0.038 nan 4.420 nan 0.000 0.264 27 P C -0.314 177.138 177.300 0.254 0.000 1.179 27 P CA 0.120 63.393 63.100 0.288 0.000 0.763 27 P CB 0.333 32.281 31.700 0.413 0.000 0.806 28 I N 2.724 123.349 120.570 0.092 0.000 2.371 28 I HA 0.202 4.373 4.170 0.000 0.000 0.290 28 I C 1.345 177.224 176.117 -0.396 0.000 1.028 28 I CA -0.445 60.805 61.300 -0.082 0.000 1.345 28 I CB 0.616 38.555 38.000 -0.102 0.000 1.407 28 I HN 0.193 nan 8.210 nan 0.000 0.501 29 R N 4.973 125.143 120.500 -0.550 0.000 2.441 29 R HA 0.101 4.441 4.340 0.000 0.000 0.300 29 R C -0.179 175.731 176.300 -0.649 0.000 1.284 29 R CA 0.007 55.481 56.100 -1.043 0.000 1.069 29 R CB 0.288 30.190 30.300 -0.664 0.000 1.087 29 R HN 0.618 nan 8.270 nan 0.000 0.519 30 S N 4.130 119.433 115.700 -0.661 0.000 2.411 30 S HA 0.148 4.619 4.470 0.000 0.000 0.304 30 S C -0.100 174.299 174.600 -0.336 0.000 1.098 30 S CA -0.670 57.306 58.200 -0.374 0.000 1.068 30 S CB 0.367 63.408 63.200 -0.265 0.000 1.032 30 S HN 0.371 nan 8.310 nan 0.000 0.511 31 V N 7.275 127.037 119.914 -0.254 0.000 2.455 31 V HA 0.110 4.230 4.120 0.000 0.000 0.273 31 V C 1.310 177.252 176.094 -0.254 0.000 1.045 31 V CA -0.183 61.967 62.300 -0.251 0.000 0.976 31 V CB 1.100 32.809 31.823 -0.189 0.000 0.993 31 V HN 0.807 nan 8.190 nan 0.000 0.475 32 V N 5.282 124.928 119.914 -0.446 0.000 2.302 32 V HA 0.117 4.237 4.120 0.000 0.000 0.243 32 V C 0.349 176.019 176.094 -0.708 0.000 1.036 32 V CA 1.158 62.963 62.300 -0.826 0.000 1.020 32 V CB -0.128 31.084 31.823 -1.019 0.000 0.657 32 V HN 0.624 nan 8.190 nan 0.000 0.453 33 L N 0.041 120.948 121.223 -0.527 0.000 2.565 33 L HA 0.515 4.855 4.340 0.000 0.000 0.261 33 L C -1.016 175.723 176.870 -0.219 0.000 0.932 33 L CA -0.268 54.354 54.840 -0.364 0.000 0.878 33 L CB 2.060 43.862 42.059 -0.427 0.000 1.333 33 L HN 0.285 nan 8.230 nan 0.000 0.409 34 E N 2.512 122.629 120.200 -0.138 0.000 2.187 34 E HA 0.767 5.117 4.350 0.000 0.000 0.268 34 E C -1.145 175.421 176.600 -0.056 0.000 0.896 34 E CA -0.359 55.988 56.400 -0.089 0.000 0.766 34 E CB 1.513 31.169 29.700 -0.073 0.000 1.142 34 E HN 0.713 nan 8.360 nan 0.000 0.408 35 T N 0.870 115.399 114.554 -0.040 0.000 2.804 35 T HA 0.313 4.663 4.350 0.000 0.000 0.290 35 T C 0.666 175.360 174.700 -0.010 0.000 1.099 35 T CA -0.849 61.237 62.100 -0.022 0.000 1.011 35 T CB 1.066 69.923 68.868 -0.018 0.000 1.291 35 T HN 0.359 nan 8.240 nan 0.000 0.523 36 N N 0.716 119.414 118.700 -0.002 0.000 2.381 36 N HA -0.072 4.668 4.740 0.000 0.000 0.182 36 N C 0.871 176.385 175.510 0.006 0.000 1.025 36 N CA 1.063 54.116 53.050 0.004 0.000 0.888 36 N CB -0.195 38.296 38.487 0.006 0.000 0.965 36 N HN 0.583 nan 8.380 nan 0.000 0.438 37 D N -0.407 119.994 120.400 0.002 0.000 2.240 37 D HA 0.096 4.737 4.640 0.000 0.000 0.206 37 D C 0.084 176.385 176.300 0.002 0.000 0.963 37 D CA 0.692 54.694 54.000 0.004 0.000 0.863 37 D CB 0.497 41.300 40.800 0.004 0.000 0.973 37 D HN -0.025 nan 8.370 nan 0.000 0.501 38 S N -0.609 115.087 115.700 -0.007 0.000 2.547 38 S HA 0.400 4.870 4.470 0.000 0.000 0.270 38 S C -0.839 173.745 174.600 -0.026 0.000 1.150 38 S CA -0.818 57.375 58.200 -0.011 0.000 0.850 38 S CB 2.886 66.080 63.200 -0.011 0.000 1.118 38 S HN -0.163 nan 8.310 nan 0.000 0.461 39 V N 2.078 121.978 119.914 -0.022 0.000 2.384 39 V HA 0.570 4.691 4.120 0.000 0.000 0.287 39 V C -0.614 175.453 176.094 -0.046 0.000 1.020 39 V CA -0.626 61.650 62.300 -0.040 0.000 0.850 39 V CB 1.419 33.233 31.823 -0.014 0.000 0.987 39 V HN 0.670 nan 8.190 nan 0.000 0.436 40 V N 5.755 125.599 119.914 -0.116 0.000 2.384 40 V HA 0.601 4.721 4.120 0.000 0.000 0.287 40 V C -0.240 175.720 176.094 -0.223 0.000 1.020 40 V CA -0.427 61.785 62.300 -0.147 0.000 0.850 40 V CB 1.818 33.514 31.823 -0.212 0.000 0.987 40 V HN 0.634 nan 8.190 nan 0.000 0.436 41 V N 5.143 124.943 119.914 -0.190 0.000 2.789 41 V HA 0.505 4.625 4.120 0.000 0.000 0.311 41 V C -0.431 175.442 176.094 -0.369 0.000 1.073 41 V CA -0.727 61.379 62.300 -0.324 0.000 0.921 41 V CB 2.515 34.126 31.823 -0.354 0.000 1.009 41 V HN 0.559 nan 8.190 nan 0.000 0.426 42 V N 3.069 122.711 119.914 -0.453 0.000 2.370 42 V HA 0.435 4.555 4.120 0.000 0.000 0.279 42 V C -0.878 174.855 176.094 -0.601 0.000 1.029 42 V CA -0.456 61.593 62.300 -0.419 0.000 0.870 42 V CB 1.319 33.002 31.823 -0.233 0.000 0.984 42 V HN 0.877 nan 8.190 nan 0.000 0.451 43 W N 3.621 124.484 121.300 -0.729 0.000 2.570 43 W HA 0.589 5.249 4.660 -0.001 0.000 0.337 43 W C -0.015 176.166 176.519 -0.562 0.000 1.067 43 W CA -0.385 56.510 57.345 -0.750 0.000 1.229 43 W CB 1.078 29.720 29.460 -1.364 0.000 1.355 43 W HN 0.532 nan 8.180 nan 0.000 0.555 44 H N 1.563 120.577 119.070 -0.094 0.000 2.840 44 H HA 0.668 5.224 4.556 0.000 0.000 0.340 44 H C -1.559 173.781 175.328 0.020 0.000 1.004 44 H CA -0.625 55.364 56.048 -0.098 0.000 1.288 44 H CB 1.375 31.047 29.762 -0.150 0.000 1.607 44 H HN 0.565 nan 8.280 nan 0.000 0.522 45 A N 6.086 128.819 122.820 -0.145 0.000 2.304 45 A HA 0.371 4.691 4.320 0.000 0.000 0.314 45 A C -0.450 177.055 177.584 -0.131 0.000 1.187 45 A CA -0.709 51.364 52.037 0.059 0.000 0.810 45 A CB 0.573 19.724 19.000 0.252 0.000 1.183 45 A HN 0.830 nan 8.150 nan 0.000 0.487 46 H N 1.683 120.828 119.070 0.125 0.000 2.836 46 H HA 0.089 4.646 4.556 0.000 0.000 0.368 46 H C -2.187 173.194 175.328 0.088 0.000 1.164 46 H CA -0.630 55.498 56.048 0.133 0.000 1.425 46 H CB 0.175 30.047 29.762 0.183 0.000 1.414 46 H HN 0.380 nan 8.280 nan 0.000 0.614 47 P HA -0.079 nan 4.420 nan 0.000 0.261 47 P C 0.910 178.290 177.300 0.133 0.000 1.173 47 P CA 1.626 64.810 63.100 0.141 0.000 0.760 47 P CB 0.205 31.975 31.700 0.117 0.000 0.783 48 G N 1.551 110.411 108.800 0.100 0.000 2.205 48 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 48 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 48 G C 0.218 175.182 174.900 0.107 0.000 0.980 48 G CA -0.050 45.103 45.100 0.088 0.000 0.632 48 G HN 0.636 nan 8.290 nan 0.000 0.533 49 Q N 0.568 120.453 119.800 0.143 0.000 2.235 49 Q HA 0.549 4.889 4.340 0.000 0.000 0.250 49 Q C -0.111 175.973 176.000 0.141 0.000 0.909 49 Q CA -0.463 55.436 55.803 0.160 0.000 0.910 49 Q CB 0.688 29.561 28.738 0.224 0.000 1.223 49 Q HN 0.477 nan 8.270 nan 0.000 0.432 50 E N 3.833 124.115 120.200 0.137 0.000 2.191 50 E HA 0.300 4.650 4.350 0.000 0.000 0.278 50 E C -1.064 175.619 176.600 0.138 0.000 0.972 50 E CA -0.565 55.913 56.400 0.130 0.000 0.804 50 E CB 0.967 30.752 29.700 0.141 0.000 1.110 50 E HN 0.601 nan 8.360 nan 0.000 0.394 51 I N 3.880 124.519 120.570 0.115 0.000 2.301 51 I HA 0.229 4.400 4.170 0.000 0.000 0.292 51 I C 0.389 176.569 176.117 0.106 0.000 1.046 51 I CA -0.493 60.842 61.300 0.057 0.000 1.282 51 I CB 1.123 39.095 38.000 -0.046 0.000 1.409 51 I HN 0.603 nan 8.210 nan 0.000 0.484 52 A N 5.254 128.151 122.820 0.129 0.000 2.531 52 A HA 0.217 4.537 4.320 0.000 0.000 0.236 52 A C 0.478 178.193 177.584 0.218 0.000 1.062 52 A CA 0.047 52.181 52.037 0.160 0.000 0.760 52 A CB 0.128 19.224 19.000 0.160 0.000 0.995 52 A HN 0.683 nan 8.150 nan 0.000 0.501 53 S N 2.131 117.901 115.700 0.118 0.000 2.565 53 S HA 0.519 4.990 4.470 0.000 0.000 0.276 53 S C 0.054 174.635 174.600 -0.032 0.000 1.326 53 S CA -0.251 57.935 58.200 -0.022 0.000 1.045 53 S CB 0.122 63.272 63.200 -0.084 0.000 0.918 53 S HN 0.921 nan 8.310 nan 0.000 0.505 54 H N -1.309 117.570 119.070 -0.319 0.000 2.948 54 H HA 0.703 5.259 4.556 -0.000 0.000 0.315 54 H C -1.500 173.533 175.328 -0.493 0.000 1.360 54 H CA -1.052 54.714 56.048 -0.468 0.000 1.125 54 H CB 0.563 30.045 29.762 -0.467 0.000 1.844 54 H HN 0.448 nan 8.280 nan 0.000 0.529 55 V N -1.304 118.350 119.914 -0.434 0.000 2.876 55 V HA 0.471 4.592 4.120 0.000 0.000 0.312 55 V C -1.037 174.874 176.094 -0.305 0.000 1.085 55 V CA -0.930 61.216 62.300 -0.258 0.000 0.945 55 V CB 1.795 33.504 31.823 -0.190 0.000 1.017 55 V HN 0.883 nan 8.190 nan 0.000 0.428 56 H N 3.925 123.094 119.070 0.164 0.000 2.661 56 H HA 0.441 4.998 4.556 0.000 0.000 0.290 56 H C -2.094 173.232 175.328 -0.004 0.000 1.082 56 H CA -1.748 54.388 56.048 0.146 0.000 1.234 56 H CB 1.791 31.695 29.762 0.237 0.000 1.387 56 H HN 0.467 nan 8.280 nan 0.000 0.476 57 P HA -0.154 nan 4.420 nan 0.000 0.219 57 P C -0.034 176.932 177.300 -0.558 0.000 1.146 57 P CA 1.457 64.348 63.100 -0.347 0.000 0.808 57 P CB 0.283 31.692 31.700 -0.485 0.000 0.779 58 H N -1.953 117.191 119.070 0.123 0.000 2.637 58 H HA 0.571 5.130 4.556 0.005 0.000 0.245 58 H C 0.550 175.934 175.328 0.093 0.000 1.190 58 H CA -0.494 55.608 56.048 0.090 0.000 0.934 58 H CB 0.509 30.316 29.762 0.075 0.000 1.950 58 H HN 0.061 nan 8.280 nan 0.000 0.614 59 G N -0.256 108.647 108.800 0.172 0.000 2.684 59 G HA2 0.317 4.277 3.960 0.000 0.000 0.290 59 G HA3 0.317 4.277 3.960 0.000 0.000 0.290 59 G C -1.727 173.217 174.900 0.072 0.000 1.425 59 G CA -0.841 44.323 45.100 0.107 0.000 0.822 59 G HN 0.194 nan 8.290 nan 0.000 0.482 60 Q N -0.159 119.652 119.800 0.019 0.000 2.245 60 Q HA 0.503 4.844 4.340 0.000 0.000 0.256 60 Q C -1.579 174.409 176.000 -0.020 0.000 0.942 60 Q CA -0.646 55.154 55.803 -0.006 0.000 0.896 60 Q CB 1.865 30.599 28.738 -0.007 0.000 1.272 60 Q HN 0.389 nan 8.270 nan 0.000 0.442 61 D N 2.116 122.493 120.400 -0.039 0.000 2.471 61 D HA 0.294 4.935 4.640 0.000 0.000 0.245 61 D C -1.469 174.847 176.300 0.026 0.000 1.116 61 D CA -0.232 53.804 54.000 0.060 0.000 0.853 61 D CB 1.528 42.438 40.800 0.184 0.000 1.123 61 D HN 0.429 nan 8.370 nan 0.000 0.540 62 T N 4.240 118.893 114.554 0.165 0.000 2.756 62 T HA 0.290 4.640 4.350 0.000 0.000 0.290 62 T C -0.531 174.406 174.700 0.394 0.000 0.985 62 T CA -0.574 61.616 62.100 0.150 0.000 0.955 62 T CB 0.301 69.227 68.868 0.095 0.000 0.930 62 T HN 0.198 nan 8.240 nan 0.000 0.451 63 W N 2.371 123.690 121.300 0.032 0.000 2.417 63 W HA 0.491 5.151 4.660 -0.001 0.000 0.317 63 W C 0.240 176.773 176.519 0.023 0.000 1.121 63 W CA -0.985 56.406 57.345 0.077 0.000 1.208 63 W CB 0.620 29.995 29.460 -0.141 0.000 1.253 63 W HN 0.358 nan 8.180 nan 0.000 0.533 64 T N 2.808 117.538 114.554 0.294 0.000 2.791 64 T HA 0.371 4.721 4.350 0.000 0.000 0.288 64 T C -0.413 174.387 174.700 0.167 0.000 0.999 64 T CA -0.567 61.636 62.100 0.172 0.000 0.952 64 T CB 1.157 70.095 68.868 0.117 0.000 0.938 64 T HN 0.013 nan 8.240 nan 0.000 0.444 65 V N 5.561 125.552 119.914 0.128 0.000 2.455 65 V HA 0.155 4.275 4.120 0.000 0.000 0.273 65 V C 0.946 177.081 176.094 0.068 0.000 1.045 65 V CA -0.355 62.007 62.300 0.103 0.000 0.976 65 V CB 0.581 32.498 31.823 0.156 0.000 0.993 65 V HN 0.800 nan 8.190 nan 0.000 0.475 66 I N 3.198 123.784 120.570 0.026 0.000 2.494 66 I HA 0.081 4.252 4.170 0.000 0.000 0.250 66 I C 1.062 177.197 176.117 0.029 0.000 1.112 66 I CA 1.130 62.442 61.300 0.019 0.000 1.438 66 I CB -0.075 37.920 38.000 -0.008 0.000 1.111 66 I HN 0.815 nan 8.210 nan 0.000 0.431 67 S N -0.857 114.855 115.700 0.021 0.000 2.565 67 S HA 0.696 5.166 4.470 0.000 0.000 0.269 67 S C -0.218 174.462 174.600 0.134 0.000 1.153 67 S CA 0.017 58.253 58.200 0.060 0.000 0.835 67 S CB 1.948 65.170 63.200 0.037 0.000 1.122 67 S HN 0.794 nan 8.310 nan 0.000 0.462 68 G N 1.064 109.965 108.800 0.169 0.000 2.660 68 G HA2 0.162 4.122 3.960 0.000 0.000 0.247 68 G HA3 0.162 4.122 3.960 0.000 0.000 0.247 68 G C -1.356 173.714 174.900 0.283 0.000 1.328 68 G CA -0.329 44.916 45.100 0.242 0.000 0.884 68 G HN 1.031 nan 8.290 nan 0.000 0.531 69 E N -0.734 119.587 120.200 0.202 0.000 2.290 69 E HA 0.643 4.993 4.350 0.000 0.000 0.274 69 E C 0.002 176.491 176.600 -0.184 0.000 0.889 69 E CA -0.268 56.165 56.400 0.054 0.000 0.760 69 E CB 2.006 31.727 29.700 0.035 0.000 1.206 69 E HN 1.463 nan 8.360 nan 0.000 0.419 70 A N 2.423 124.988 122.820 -0.426 0.000 2.564 70 A HA 0.569 4.889 4.320 0.000 0.000 0.288 70 A C -1.217 176.181 177.584 -0.310 0.000 1.164 70 A CA -0.790 50.877 52.037 -0.617 0.000 0.712 70 A CB 1.334 19.369 19.000 -1.608 0.000 1.303 70 A HN 0.568 nan 8.150 nan 0.000 0.418 71 E N 0.390 120.439 120.200 -0.251 0.000 2.167 71 E HA 0.321 4.671 4.350 0.000 0.000 0.284 71 E C -1.644 174.799 176.600 -0.262 0.000 1.016 71 E CA -0.163 56.135 56.400 -0.171 0.000 0.817 71 E CB 1.198 30.865 29.700 -0.054 0.000 1.080 71 E HN 0.469 nan 8.360 nan 0.000 0.397 72 Y N 2.976 123.096 120.300 -0.299 0.000 2.336 72 Y HA 0.127 4.677 4.550 -0.000 0.000 0.335 72 Y C -0.607 175.193 175.900 -0.166 0.000 1.046 72 Y CA -0.556 57.385 58.100 -0.265 0.000 1.198 72 Y CB 0.399 38.729 38.460 -0.216 0.000 1.182 72 Y HN 0.511 nan 8.280 nan 0.000 0.502 73 H N 5.928 124.724 119.070 -0.457 0.000 2.594 73 H HA 0.202 4.758 4.556 0.000 0.000 0.304 73 H C 0.173 175.089 175.328 -0.686 0.000 1.068 73 H CA -0.363 55.423 56.048 -0.438 0.000 1.308 73 H CB 1.079 30.678 29.762 -0.273 0.000 1.409 73 H HN 0.727 nan 8.280 nan 0.000 0.460 74 Q N 2.849 122.413 119.800 -0.393 0.000 2.247 74 Q HA 0.198 4.539 4.340 0.000 0.000 0.204 74 Q C 0.596 176.446 176.000 -0.249 0.000 0.872 74 Q CA -0.011 55.552 55.803 -0.399 0.000 0.951 74 Q CB 1.270 29.840 28.738 -0.279 0.000 1.099 74 Q HN 0.978 nan 8.270 nan 0.000 0.501 75 G N 1.584 110.256 108.800 -0.215 0.000 2.730 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 75 G C -0.279 174.534 174.900 -0.145 0.000 1.343 75 G CA -0.442 44.555 45.100 -0.172 0.000 0.826 75 G HN 0.464 nan 8.290 nan 0.000 0.582 76 N N -1.050 117.575 118.700 -0.124 0.000 2.708 76 N HA -0.024 4.716 4.740 0.000 0.000 0.249 76 N C 1.714 177.161 175.510 -0.105 0.000 1.097 76 N CA 2.408 55.396 53.050 -0.102 0.000 0.710 76 N CB -0.917 37.518 38.487 -0.087 0.000 1.032 76 N HN 2.567 nan 8.380 nan 0.000 0.551 77 G N -1.163 107.559 108.800 -0.131 0.000 2.168 77 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 77 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 77 G C 0.206 175.032 174.900 -0.123 0.000 0.977 77 G CA 0.390 45.410 45.100 -0.133 0.000 0.659 77 G HN 0.524 nan 8.290 nan 0.000 0.533 78 I N 0.868 121.364 120.570 -0.124 0.000 2.471 78 I HA 0.396 4.566 4.170 0.000 0.000 0.286 78 I C 0.308 176.358 176.117 -0.113 0.000 1.079 78 I CA -0.404 60.832 61.300 -0.108 0.000 1.398 78 I CB 1.352 39.289 38.000 -0.106 0.000 1.403 78 I HN -0.103 nan 8.210 nan 0.000 0.530 79 V N 5.341 125.194 119.914 -0.101 0.000 2.483 79 V HA 0.474 4.594 4.120 0.000 0.000 0.297 79 V C 0.036 175.984 176.094 -0.243 0.000 1.027 79 V CA -0.507 61.725 62.300 -0.113 0.000 0.855 79 V CB 1.922 33.699 31.823 -0.076 0.000 0.995 79 V HN 0.876 nan 8.190 nan 0.000 0.424 80 T N 0.763 115.161 114.554 -0.260 0.000 2.924 80 T HA 0.731 5.082 4.350 0.000 0.000 0.291 80 T C -0.787 173.648 174.700 -0.443 0.000 1.045 80 T CA -0.847 61.062 62.100 -0.319 0.000 1.015 80 T CB 1.679 70.515 68.868 -0.053 0.000 1.103 80 T HN 0.627 nan 8.240 nan 0.000 0.496 81 H N -0.132 118.948 119.070 0.017 0.000 2.458 81 H HA 0.680 5.236 4.556 0.001 0.000 0.330 81 H C -0.539 174.776 175.328 -0.022 0.000 1.111 81 H CA -0.738 55.302 56.048 -0.014 0.000 1.245 81 H CB 1.104 30.856 29.762 -0.017 0.000 1.456 81 H HN 0.381 nan 8.280 nan 0.000 0.488 82 L N 3.410 124.661 121.223 0.046 0.000 2.346 82 L HA 0.498 4.838 4.340 0.000 0.000 0.274 82 L C -0.324 176.595 176.870 0.081 0.000 1.007 82 L CA -0.767 54.095 54.840 0.037 0.000 0.818 82 L CB 1.588 43.669 42.059 0.038 0.000 1.284 82 L HN 0.710 nan 8.230 nan 0.000 0.424 83 K N 1.659 122.123 120.400 0.108 0.000 2.409 83 K HA 0.832 5.152 4.320 0.000 0.000 0.252 83 K C -0.755 175.933 176.600 0.146 0.000 1.036 83 K CA -0.998 55.371 56.287 0.136 0.000 0.871 83 K CB 1.563 34.114 32.500 0.085 0.000 1.374 83 K HN 0.454 nan 8.250 nan 0.000 0.459 84 A N 0.179 123.084 122.820 0.141 0.000 2.584 84 A HA 0.342 4.662 4.320 0.000 0.000 0.239 84 A C 1.261 178.891 177.584 0.077 0.000 1.043 84 A CA 1.216 53.317 52.037 0.107 0.000 0.756 84 A CB -1.481 17.570 19.000 0.085 0.000 0.963 84 A HN 1.441 nan 8.150 nan 0.000 0.511 85 G N 2.034 110.875 108.800 0.068 0.000 2.175 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 85 G C -0.145 174.781 174.900 0.043 0.000 0.982 85 G CA 0.317 45.447 45.100 0.050 0.000 0.641 85 G HN 0.851 nan 8.290 nan 0.000 0.527 86 D N 0.067 120.498 120.400 0.051 0.000 2.253 86 D HA 0.637 5.278 4.640 0.000 0.000 0.249 86 D C 0.616 176.928 176.300 0.020 0.000 1.049 86 D CA -0.056 53.959 54.000 0.025 0.000 0.929 86 D CB 1.359 42.169 40.800 0.016 0.000 1.176 86 D HN 0.270 nan 8.370 nan 0.000 0.437 87 I N 1.024 121.585 120.570 -0.015 0.000 2.404 87 I HA 0.490 4.660 4.170 0.000 0.000 0.293 87 I C -0.165 175.875 176.117 -0.128 0.000 0.992 87 I CA -0.743 60.543 61.300 -0.024 0.000 1.149 87 I CB 1.772 39.766 38.000 -0.011 0.000 1.315 87 I HN 0.257 nan 8.210 nan 0.000 0.446 88 A N 7.809 130.509 122.820 -0.200 0.000 2.318 88 A HA 0.831 5.151 4.320 0.000 0.000 0.317 88 A C -0.737 176.598 177.584 -0.415 0.000 1.159 88 A CA -0.442 51.283 52.037 -0.520 0.000 0.799 88 A CB 0.732 19.058 19.000 -1.123 0.000 1.194 88 A HN 0.661 nan 8.150 nan 0.000 0.479 89 I N 2.018 122.401 120.570 -0.311 0.000 2.406 89 I HA 0.553 4.723 4.170 0.000 0.000 0.290 89 I C 0.335 176.325 176.117 -0.210 0.000 0.999 89 I CA -0.512 60.658 61.300 -0.217 0.000 1.124 89 I CB 2.108 40.037 38.000 -0.119 0.000 1.289 89 I HN 0.701 nan 8.210 nan 0.000 0.441 90 A N 7.003 129.641 122.820 -0.303 0.000 2.273 90 A HA 0.557 4.877 4.320 0.000 0.000 0.315 90 A C -0.278 177.191 177.584 -0.192 0.000 1.256 90 A CA -0.676 51.172 52.037 -0.315 0.000 0.851 90 A CB 0.546 19.104 19.000 -0.737 0.000 1.172 90 A HN 0.710 nan 8.150 nan 0.000 0.508 91 K N 2.149 122.483 120.400 -0.111 0.000 2.120 91 K HA 0.341 4.661 4.320 0.000 0.000 0.245 91 K C -2.518 174.063 176.600 -0.032 0.000 1.024 91 K CA -1.650 54.604 56.287 -0.056 0.000 0.906 91 K CB 0.160 32.635 32.500 -0.041 0.000 1.051 91 K HN 0.352 nan 8.250 nan 0.000 0.491 92 P HA -0.114 nan 4.420 nan 0.000 0.260 92 P C 0.375 177.660 177.300 -0.025 0.000 1.172 92 P CA 1.253 64.360 63.100 0.012 0.000 0.760 92 P CB 0.263 31.981 31.700 0.030 0.000 0.773 93 G N 1.936 110.713 108.800 -0.038 0.000 2.176 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 93 G C 0.027 174.890 174.900 -0.061 0.000 0.979 93 G CA -0.337 44.723 45.100 -0.067 0.000 0.641 93 G HN 0.580 nan 8.290 nan 0.000 0.530 94 Q N 0.440 120.210 119.800 -0.050 0.000 2.274 94 Q HA 0.539 4.879 4.340 0.000 0.000 0.256 94 Q C 0.362 176.336 176.000 -0.044 0.000 0.927 94 Q CA -0.633 55.127 55.803 -0.071 0.000 0.939 94 Q CB 2.414 31.096 28.738 -0.093 0.000 1.201 94 Q HN 0.180 nan 8.270 nan 0.000 0.426 95 V N 4.591 124.444 119.914 -0.102 0.000 2.715 95 V HA 0.075 4.195 4.120 0.000 0.000 0.299 95 V C 0.111 176.094 176.094 -0.185 0.000 1.054 95 V CA 0.115 62.323 62.300 -0.152 0.000 1.077 95 V CB 0.308 32.018 31.823 -0.188 0.000 0.972 95 V HN 0.766 nan 8.190 nan 0.000 0.484 96 H N 2.195 120.965 119.070 -0.501 0.000 2.974 96 H HA 0.831 5.387 4.556 0.000 0.000 0.366 96 H C -0.372 174.656 175.328 -0.499 0.000 1.155 96 H CA -0.424 55.241 56.048 -0.639 0.000 1.186 96 H CB 1.911 31.294 29.762 -0.631 0.000 1.799 96 H HN 0.858 nan 8.280 nan 0.000 0.541 97 G N -0.098 108.515 108.800 -0.312 0.000 2.488 97 G HA2 0.710 4.670 3.960 0.000 0.000 0.301 97 G HA3 0.710 4.670 3.960 0.000 0.000 0.301 97 G C -1.895 173.002 174.900 -0.005 0.000 1.339 97 G CA -0.175 44.930 45.100 0.008 0.000 0.803 97 G HN 1.031 nan 8.290 nan 0.000 0.482 101 S N -0.529 115.149 115.700 -0.037 0.000 2.631 101 S HA 0.329 4.800 4.470 0.000 0.000 0.217 101 S C 0.957 175.562 174.600 0.009 0.000 0.958 101 S CA 0.170 58.373 58.200 0.005 0.000 0.920 101 S CB 0.209 63.419 63.200 0.017 0.000 0.776 101 S HN 0.502 nan 8.310 nan 0.000 0.517 102 G N 1.939 110.742 108.800 0.006 0.000 2.461 102 G HA2 0.555 4.515 3.960 0.000 0.000 0.329 102 G HA3 0.555 4.515 3.960 0.000 0.000 0.329 102 G C -1.965 172.962 174.900 0.044 0.000 1.170 102 G CA -1.860 43.253 45.100 0.022 0.000 0.935 102 G HN 0.115 nan 8.290 nan 0.000 0.492 103 P HA 0.123 nan 4.420 nan 0.000 0.245 103 P C 0.035 177.375 177.300 0.068 0.000 1.206 103 P CA 0.627 63.759 63.100 0.054 0.000 0.781 103 P CB 0.722 32.447 31.700 0.042 0.000 0.994 104 E N 0.474 120.717 120.200 0.071 0.000 2.235 104 E HA 0.432 4.782 4.350 0.000 0.000 0.265 104 E C -2.517 174.130 176.600 0.080 0.000 0.940 104 E CA -2.761 53.685 56.400 0.077 0.000 0.819 104 E CB 0.486 30.229 29.700 0.072 0.000 1.206 104 E HN -0.011 nan 8.360 nan 0.000 0.409 105 P HA 0.033 nan 4.420 nan 0.000 0.269 105 P C -0.628 176.682 177.300 0.017 0.000 1.209 105 P CA 0.089 63.153 63.100 -0.061 0.000 0.776 105 P CB 0.176 31.787 31.700 -0.148 0.000 0.876 106 F N 4.615 124.458 119.950 -0.179 0.000 2.361 106 F HA 0.538 5.065 4.527 0.000 0.000 0.364 106 F C -0.809 174.961 175.800 -0.050 0.000 1.117 106 F CA -0.848 57.124 58.000 -0.046 0.000 1.071 106 F CB 0.111 39.123 39.000 0.021 0.000 1.188 106 F HN 0.112 nan 8.300 nan 0.000 0.464 107 I N 8.181 128.475 120.570 -0.460 0.000 2.498 107 I HA 0.493 4.663 4.170 0.000 0.000 0.290 107 I C -1.137 174.762 176.117 -0.363 0.000 1.032 107 I CA -0.844 60.220 61.300 -0.393 0.000 1.073 107 I CB 1.794 39.687 38.000 -0.177 0.000 1.251 107 I HN 0.541 nan 8.210 nan 0.000 0.426 108 F N 4.227 123.909 119.950 -0.447 0.000 2.686 108 F HA 0.789 5.316 4.527 -0.000 0.000 0.311 108 F C -1.693 173.996 175.800 -0.185 0.000 1.128 108 F CA -1.137 56.657 58.000 -0.344 0.000 0.946 108 F CB 1.020 39.725 39.000 -0.492 0.000 1.336 108 F HN -0.002 nan 8.300 nan 0.000 0.457 109 V N 2.011 121.957 119.914 0.054 0.000 2.398 109 V HA 0.577 4.697 4.120 0.000 0.000 0.286 109 V C -0.311 175.907 176.094 0.207 0.000 1.026 109 V CA -0.477 61.836 62.300 0.022 0.000 0.868 109 V CB 1.176 33.010 31.823 0.019 0.000 0.982 109 V HN 0.919 nan 8.190 nan 0.000 0.443 110 S N 4.686 120.496 115.700 0.184 0.000 2.437 110 S HA 0.665 5.136 4.470 0.000 0.000 0.305 110 S C -0.806 173.939 174.600 0.243 0.000 1.109 110 S CA -0.502 57.921 58.200 0.371 0.000 1.099 110 S CB 1.356 64.876 63.200 0.532 0.000 1.004 110 S HN 0.478 nan 8.310 nan 0.000 0.475 111 V N 6.101 126.165 119.914 0.251 0.000 2.326 111 V HA 0.408 4.528 4.120 0.000 0.000 0.281 111 V C -0.316 175.860 176.094 0.136 0.000 1.015 111 V CA -0.716 61.665 62.300 0.135 0.000 0.823 111 V CB 1.315 33.189 31.823 0.086 0.000 1.009 111 V HN 0.770 nan 8.190 nan 0.000 0.436 112 V N 4.253 124.221 119.914 0.089 0.000 2.439 112 V HA 0.837 4.958 4.120 0.000 0.000 0.282 112 V C 0.433 176.519 176.094 -0.014 0.000 1.039 112 V CA -0.120 62.180 62.300 0.000 0.000 0.913 112 V CB 1.505 33.268 31.823 -0.101 0.000 0.983 112 V HN 0.982 nan 8.190 nan 0.000 0.460 113 A N 7.582 130.392 122.820 -0.017 0.000 2.427 113 A HA 0.907 5.227 4.320 0.000 0.000 0.298 113 A C -2.847 174.745 177.584 0.014 0.000 1.036 113 A CA -1.541 50.498 52.037 0.003 0.000 0.701 113 A CB 1.972 20.980 19.000 0.012 0.000 1.250 113 A HN 0.591 nan 8.150 nan 0.000 0.412 114 P HA 0.221 nan 4.420 nan 0.000 0.277 114 P C 0.988 178.301 177.300 0.021 0.000 1.276 114 P CA 0.227 63.342 63.100 0.025 0.000 0.788 114 P CB 0.705 32.425 31.700 0.034 0.000 1.114 115 G N -0.008 108.803 108.800 0.018 0.000 2.650 115 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 115 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 115 G C 0.617 175.535 174.900 0.031 0.000 1.136 115 G CA 0.140 45.249 45.100 0.014 0.000 0.789 115 G HN 0.492 nan 8.290 nan 0.000 0.536 116 N N 0.984 119.712 118.700 0.046 0.000 2.699 116 N HA 0.370 5.111 4.740 0.000 0.000 0.317 116 N C -0.369 175.205 175.510 0.106 0.000 1.661 116 N CA -0.173 52.918 53.050 0.068 0.000 0.979 116 N CB 1.350 39.868 38.487 0.051 0.000 1.329 116 N HN 0.166 nan 8.380 nan 0.000 0.497 117 A N 0.287 123.182 122.820 0.124 0.000 2.366 117 A HA 0.641 4.961 4.320 0.000 0.000 0.322 117 A C 1.209 178.964 177.584 0.285 0.000 1.397 117 A CA -0.484 51.669 52.037 0.193 0.000 0.984 117 A CB -0.094 18.994 19.000 0.145 0.000 1.149 117 A HN 0.327 nan 8.150 nan 0.000 0.540 118 G N 0.846 109.817 108.800 0.285 0.000 4.033 118 G HA2 0.112 4.072 3.960 0.000 0.000 0.339 118 G HA3 0.112 4.072 3.960 0.000 0.000 0.339 118 G C -0.377 174.794 174.900 0.451 0.000 1.323 118 G CA 0.778 46.071 45.100 0.321 0.000 0.920 118 G HN 1.482 nan 8.290 nan 0.000 0.641 119 F N -0.285 119.759 119.950 0.157 0.000 2.635 119 F HA 0.604 5.131 4.527 -0.001 0.000 0.314 119 F C -0.274 175.549 175.800 0.038 0.000 1.119 119 F CA -0.157 57.897 58.000 0.090 0.000 1.000 119 F CB 1.346 40.413 39.000 0.111 0.000 1.278 119 F HN 0.922 nan 8.300 nan 0.000 0.446 120 A N 5.811 128.158 122.820 -0.788 0.000 2.498 120 A HA 0.767 5.087 4.320 0.000 0.000 0.298 120 A C -1.646 175.396 177.584 -0.903 0.000 1.075 120 A CA -0.846 50.810 52.037 -0.635 0.000 0.714 120 A CB 1.469 20.309 19.000 -0.266 0.000 1.299 120 A HN 0.849 nan 8.150 nan 0.000 0.407 121 L N 0.746 121.679 121.223 -0.483 0.000 2.464 121 L HA 0.564 4.904 4.340 0.000 0.000 0.264 121 L C 0.714 177.467 176.870 -0.194 0.000 1.199 121 L CA 0.197 54.889 54.840 -0.246 0.000 0.818 121 L CB 1.009 43.048 42.059 -0.034 0.000 1.102 121 L HN 0.963 nan 8.230 nan 0.000 0.473 122 A N 1.700 124.435 122.820 -0.142 0.000 2.588 122 A HA 0.578 4.898 4.320 0.000 0.000 0.290 122 A C -1.399 176.123 177.584 -0.103 0.000 1.136 122 A CA -0.700 51.256 52.037 -0.134 0.000 0.681 122 A CB 1.293 20.186 19.000 -0.178 0.000 1.282 122 A HN 0.661 nan 8.150 nan 0.000 0.421 123 E N 1.090 121.227 120.200 -0.106 0.000 2.197 123 E HA 0.367 4.717 4.350 0.000 0.000 0.281 123 E C -0.187 176.333 176.600 -0.134 0.000 0.995 123 E CA -0.669 55.670 56.400 -0.101 0.000 0.808 123 E CB 1.438 31.085 29.700 -0.089 0.000 1.093 123 E HN 0.623 nan 8.360 nan 0.000 0.394 124 K N 0.000 120.306 120.400 -0.156 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.145 56.287 -0.238 0.000 0.838 124 K CB 0.000 32.237 32.500 -0.438 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543