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 3mhh_1_C DATA FIRST_RESID 3 DATA SEQUENCE EETITIDSIS NGILNNLLTT LIQDIVARET TQQQLLKTRY PDLRSYYFDP DATA SEQUENCE NGSLDINGLQ KQQESSQYIH CENCGRDVSA NRLAAHLQRC LSR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 4 E N 0.404 120.604 120.200 -0.001 0.000 2.318 4 E HA 0.357 4.707 4.350 0.000 0.000 0.265 4 E C -0.698 175.901 176.600 -0.001 0.000 1.069 4 E CA -0.397 56.003 56.400 -0.001 0.000 0.893 4 E CB 0.795 30.494 29.700 -0.001 0.000 1.076 4 E HN 0.245 nan 8.360 nan 0.000 0.414 5 T N 2.922 117.476 114.554 -0.001 0.000 2.782 5 T HA 0.255 4.605 4.350 0.000 0.000 0.298 5 T C 0.537 175.237 174.700 -0.001 0.000 0.944 5 T CA -0.492 61.607 62.100 -0.001 0.000 1.001 5 T CB -0.693 68.175 68.868 -0.001 0.000 0.932 5 T HN 0.361 nan 8.240 nan 0.000 0.524 6 I N 2.278 122.847 120.570 -0.001 0.000 2.598 6 I HA 0.398 4.568 4.170 0.000 0.000 0.284 6 I C 0.476 176.592 176.117 -0.001 0.000 1.140 6 I CA -0.379 60.921 61.300 -0.001 0.000 1.420 6 I CB 0.211 38.210 38.000 -0.001 0.000 1.387 6 I HN 0.514 nan 8.210 nan 0.000 0.553 7 T N 2.428 116.981 114.554 -0.001 0.000 2.888 7 T HA 0.493 4.843 4.350 0.000 0.000 0.288 7 T C 1.022 175.721 174.700 -0.001 0.000 1.063 7 T CA -0.878 61.222 62.100 -0.001 0.000 1.010 7 T CB 1.819 70.687 68.868 -0.001 0.000 1.214 7 T HN 0.592 nan 8.240 nan 0.000 0.533 8 I N 0.545 121.115 120.570 -0.001 0.000 2.335 8 I HA -0.156 4.014 4.170 0.000 0.000 0.251 8 I C 1.931 178.048 176.117 -0.001 0.000 1.129 8 I CA 1.413 62.713 61.300 -0.001 0.000 1.402 8 I CB -0.302 37.698 38.000 -0.000 0.000 1.069 8 I HN 0.678 nan 8.210 nan 0.000 0.424 9 D N 0.342 120.742 120.400 -0.001 0.000 2.117 9 D HA -0.140 4.500 4.640 0.000 0.000 0.198 9 D C 2.398 178.698 176.300 -0.001 0.000 0.982 9 D CA 1.834 55.833 54.000 -0.001 0.000 0.828 9 D CB -0.069 40.731 40.800 -0.001 0.000 0.967 9 D HN 0.347 nan 8.370 nan 0.000 0.464 10 S N 0.322 116.022 115.700 -0.001 0.000 2.371 10 S HA -0.086 4.384 4.470 0.000 0.000 0.224 10 S C 2.096 176.696 174.600 -0.001 0.000 1.029 10 S CA 0.369 58.569 58.200 -0.001 0.000 0.978 10 S CB -0.240 62.960 63.200 -0.001 0.000 0.833 10 S HN 0.053 nan 8.310 nan 0.000 0.466 11 I N 2.388 122.958 120.570 -0.001 0.000 2.226 11 I HA -0.090 4.080 4.170 0.000 0.000 0.245 11 I C 2.727 178.844 176.117 -0.001 0.000 1.100 11 I CA 1.147 62.446 61.300 -0.001 0.000 1.374 11 I CB -1.765 36.235 38.000 -0.001 0.000 1.057 11 I HN 0.343 nan 8.210 nan 0.000 0.413 12 S N 1.050 116.750 115.700 -0.001 0.000 2.356 12 S HA -0.146 4.324 4.470 0.000 0.000 0.223 12 S C 1.762 176.361 174.600 -0.001 0.000 1.032 12 S CA 1.144 59.344 58.200 -0.001 0.000 1.005 12 S CB -0.288 62.912 63.200 -0.001 0.000 0.867 12 S HN 0.466 nan 8.310 nan 0.000 0.449 13 N N 1.168 119.867 118.700 -0.001 0.000 2.104 13 N HA -0.097 4.643 4.740 0.000 0.000 0.190 13 N C 1.940 177.450 175.510 -0.001 0.000 1.024 13 N CA 1.318 54.367 53.050 -0.001 0.000 0.853 13 N CB -0.679 37.807 38.487 -0.001 0.000 1.008 13 N HN 0.488 nan 8.380 nan 0.000 0.424 14 G N 1.529 110.329 108.800 -0.001 0.000 2.418 14 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 14 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 14 G C 1.697 176.596 174.900 -0.001 0.000 1.158 14 G CA 0.359 45.459 45.100 -0.001 0.000 0.771 14 G HN 0.246 nan 8.290 nan 0.000 0.545 15 I N -0.061 120.509 120.570 -0.001 0.000 2.252 15 I HA -0.101 4.069 4.170 0.000 0.000 0.245 15 I C 2.561 178.677 176.117 -0.001 0.000 1.102 15 I CA 0.534 61.834 61.300 -0.001 0.000 1.385 15 I CB -0.186 37.814 38.000 -0.001 0.000 1.064 15 I HN 0.166 nan 8.210 nan 0.000 0.414 16 L N 1.078 122.300 121.223 -0.001 0.000 2.083 16 L HA -0.238 4.102 4.340 0.000 0.000 0.209 16 L C 2.181 179.051 176.870 -0.001 0.000 1.083 16 L CA 1.868 56.707 54.840 -0.001 0.000 0.752 16 L CB -0.980 41.078 42.059 -0.001 0.000 0.899 16 L HN 0.285 nan 8.230 nan 0.000 0.433 17 N N -0.479 118.221 118.700 -0.001 0.000 2.142 17 N HA -0.223 4.517 4.740 0.000 0.000 0.186 17 N C 1.606 177.115 175.510 -0.001 0.000 1.023 17 N CA 1.616 54.665 53.050 -0.001 0.000 0.852 17 N CB -0.162 38.324 38.487 -0.001 0.000 0.998 17 N HN 0.590 nan 8.380 nan 0.000 0.424 18 N N 0.645 119.344 118.700 -0.001 0.000 2.061 18 N HA -0.158 4.582 4.740 0.000 0.000 0.193 18 N C 2.013 177.522 175.510 -0.001 0.000 1.030 18 N CA 1.037 54.087 53.050 -0.001 0.000 0.856 18 N CB -0.101 38.386 38.487 -0.001 0.000 1.023 18 N HN 0.227 nan 8.380 nan 0.000 0.424 19 L N 1.074 122.297 121.223 -0.001 0.000 2.046 19 L HA -0.162 4.178 4.340 0.000 0.000 0.208 19 L C 2.340 179.209 176.870 -0.001 0.000 1.077 19 L CA 0.905 55.744 54.840 -0.001 0.000 0.747 19 L CB -0.347 41.711 42.059 -0.001 0.000 0.896 19 L HN 0.210 nan 8.230 nan 0.000 0.432 20 L N -0.756 120.467 121.223 -0.001 0.000 2.027 20 L HA -0.188 4.152 4.340 0.000 0.000 0.206 20 L C 2.830 179.699 176.870 -0.002 0.000 1.074 20 L CA 1.925 56.764 54.840 -0.001 0.000 0.745 20 L CB -0.868 41.191 42.059 -0.002 0.000 0.898 20 L HN 0.456 nan 8.230 nan 0.000 0.433 21 T N -4.637 109.916 114.554 -0.002 0.000 2.821 21 T HA -0.153 4.197 4.350 0.000 0.000 0.267 21 T C 1.782 176.481 174.700 -0.002 0.000 1.046 21 T CA 1.603 63.702 62.100 -0.002 0.000 1.139 21 T CB -0.717 68.150 68.868 -0.002 0.000 0.871 21 T HN 0.194 nan 8.240 nan 0.000 0.454 22 T N 2.302 116.855 114.554 -0.001 0.000 2.746 22 T HA 0.019 4.369 4.350 0.000 0.000 0.267 22 T C 1.778 176.478 174.700 -0.001 0.000 1.039 22 T CA 1.242 63.341 62.100 -0.001 0.000 1.142 22 T CB -0.502 68.366 68.868 -0.001 0.000 0.866 22 T HN 0.220 nan 8.240 nan 0.000 0.444 23 L N 0.899 122.121 121.223 -0.001 0.000 2.056 23 L HA 0.133 4.473 4.340 0.000 0.000 0.207 23 L C 2.121 178.990 176.870 -0.001 0.000 1.078 23 L CA 1.379 56.218 54.840 -0.001 0.000 0.749 23 L CB -0.632 41.427 42.059 -0.001 0.000 0.901 23 L HN 0.250 nan 8.230 nan 0.000 0.433 24 I N -0.668 119.902 120.570 -0.002 0.000 2.163 24 I HA -0.359 3.811 4.170 0.000 0.000 0.243 24 I C 2.448 178.564 176.117 -0.002 0.000 1.085 24 I CA 1.546 62.845 61.300 -0.002 0.000 1.347 24 I CB -0.334 37.664 38.000 -0.002 0.000 1.044 24 I HN 0.391 nan 8.210 nan 0.000 0.408 25 Q N -0.087 119.712 119.800 -0.002 0.000 2.224 25 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 25 Q C 1.711 177.710 176.000 -0.001 0.000 0.970 25 Q CA 1.441 57.243 55.803 -0.002 0.000 0.865 25 Q CB -0.095 28.642 28.738 -0.002 0.000 0.922 25 Q HN 0.442 nan 8.270 nan 0.000 0.445 26 D N 0.747 121.147 120.400 -0.001 0.000 2.091 26 D HA -0.113 4.527 4.640 0.000 0.000 0.199 26 D C 1.644 177.944 176.300 0.000 0.000 0.980 26 D CA 1.021 55.021 54.000 -0.000 0.000 0.831 26 D CB -0.027 40.773 40.800 0.000 0.000 0.987 26 D HN 0.166 nan 8.370 nan 0.000 0.460 27 I N -0.079 120.491 120.570 -0.000 0.000 2.163 27 I HA -0.241 3.929 4.170 0.000 0.000 0.243 27 I C 2.500 178.617 176.117 0.000 0.000 1.085 27 I CA 0.643 61.943 61.300 0.000 0.000 1.347 27 I CB -0.198 37.802 38.000 -0.000 0.000 1.044 27 I HN -0.031 nan 8.210 nan 0.000 0.408 28 V N 1.010 120.923 119.914 -0.001 0.000 2.343 28 V HA -0.285 3.835 4.120 0.000 0.000 0.247 28 V C 2.720 178.813 176.094 -0.001 0.000 1.051 28 V CA 1.923 64.222 62.300 -0.002 0.000 1.036 28 V CB -1.048 30.773 31.823 -0.002 0.000 0.654 28 V HN 0.499 nan 8.190 nan 0.000 0.451 29 A N 0.091 122.911 122.820 -0.001 0.000 1.902 29 A HA -0.238 4.082 4.320 0.000 0.000 0.217 29 A C 2.382 179.966 177.584 0.000 0.000 1.181 29 A CA 1.880 53.916 52.037 -0.001 0.000 0.623 29 A CB -0.500 18.500 19.000 -0.001 0.000 0.818 29 A HN 0.513 nan 8.150 nan 0.000 0.443 30 R N -0.640 119.861 120.500 0.001 0.000 2.096 30 R HA -0.091 4.249 4.340 0.000 0.000 0.235 30 R C 2.032 178.335 176.300 0.005 0.000 1.127 30 R CA 1.263 57.365 56.100 0.003 0.000 0.968 30 R CB -0.208 30.094 30.300 0.004 0.000 0.861 30 R HN 0.515 nan 8.270 nan 0.000 0.440 31 E N -0.058 120.144 120.200 0.003 0.000 2.046 31 E HA -0.122 4.228 4.350 0.000 0.000 0.190 31 E C 2.181 178.783 176.600 0.003 0.000 0.982 31 E CA 1.969 58.371 56.400 0.004 0.000 0.800 31 E CB -0.348 29.353 29.700 0.002 0.000 0.756 31 E HN 0.435 nan 8.360 nan 0.000 0.449 32 T N -0.633 113.922 114.554 0.001 0.000 2.867 32 T HA -0.123 4.227 4.350 0.000 0.000 0.268 32 T C 2.119 176.819 174.700 -0.001 0.000 1.057 32 T CA 1.974 64.074 62.100 -0.001 0.000 1.136 32 T CB -0.683 68.184 68.868 -0.002 0.000 0.874 32 T HN 0.205 nan 8.240 nan 0.000 0.466 33 T N 0.073 114.627 114.554 -0.000 0.000 2.857 33 T HA -0.054 4.296 4.350 0.000 0.000 0.266 33 T C 2.125 176.826 174.700 0.000 0.000 1.048 33 T CA 0.917 63.016 62.100 -0.002 0.000 1.139 33 T CB -0.517 68.350 68.868 -0.002 0.000 0.874 33 T HN 0.460 nan 8.240 nan 0.000 0.455 34 Q N 0.432 120.235 119.800 0.005 0.000 2.046 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 34 Q C 2.565 178.573 176.000 0.014 0.000 0.975 34 Q CA 1.641 57.452 55.803 0.012 0.000 0.836 34 Q CB -0.217 28.532 28.738 0.018 0.000 0.896 34 Q HN 0.484 nan 8.270 nan 0.000 0.428 35 Q N 0.853 120.660 119.800 0.011 0.000 2.083 35 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 35 Q C 1.885 177.889 176.000 0.006 0.000 0.969 35 Q CA 1.554 57.364 55.803 0.012 0.000 0.838 35 Q CB -0.099 28.643 28.738 0.006 0.000 0.900 35 Q HN 0.308 nan 8.270 nan 0.000 0.436 36 Q N -0.611 119.188 119.800 -0.001 0.000 2.135 36 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 36 Q C 1.896 177.886 176.000 -0.017 0.000 0.981 36 Q CA 1.576 57.374 55.803 -0.008 0.000 0.856 36 Q CB -0.183 28.549 28.738 -0.010 0.000 0.902 36 Q HN 0.450 nan 8.270 nan 0.000 0.425 37 L N 0.627 121.840 121.223 -0.017 0.000 1.994 37 L HA -0.170 4.170 4.340 0.000 0.000 0.208 37 L C 2.173 179.013 176.870 -0.050 0.000 1.071 37 L CA 1.611 56.429 54.840 -0.036 0.000 0.745 37 L CB -0.691 41.352 42.059 -0.025 0.000 0.892 37 L HN 0.289 nan 8.230 nan 0.000 0.431 38 L N -0.552 120.671 121.223 0.001 0.000 2.043 38 L HA -0.284 4.056 4.340 0.000 0.000 0.212 38 L C 2.641 179.540 176.870 0.049 0.000 1.075 38 L CA 1.707 56.584 54.840 0.061 0.000 0.752 38 L CB -0.650 41.476 42.059 0.111 0.000 0.891 38 L HN 0.317 nan 8.230 nan 0.000 0.432 39 K N -0.886 119.527 120.400 0.021 0.000 2.103 39 K HA -0.077 4.243 4.320 0.000 0.000 0.204 39 K C 2.074 178.666 176.600 -0.012 0.000 1.052 39 K CA 1.604 57.903 56.287 0.020 0.000 0.945 39 K CB -0.162 32.343 32.500 0.010 0.000 0.722 39 K HN 0.299 nan 8.250 nan 0.000 0.443 40 T N 0.931 115.459 114.554 -0.044 0.000 2.777 40 T HA -0.115 4.235 4.350 0.000 0.000 0.266 40 T C 1.871 176.500 174.700 -0.119 0.000 1.040 40 T CA 1.050 63.112 62.100 -0.063 0.000 1.141 40 T CB -0.062 68.769 68.868 -0.062 0.000 0.868 40 T HN 0.248 nan 8.240 nan 0.000 0.444 41 R N 0.094 120.463 120.500 -0.218 0.000 2.066 41 R HA -0.041 4.299 4.340 0.000 0.000 0.232 41 R C -0.291 175.702 176.300 -0.512 0.000 1.131 41 R CA 1.095 56.925 56.100 -0.450 0.000 0.955 41 R CB 0.069 29.943 30.300 -0.710 0.000 0.851 41 R HN 0.379 nan 8.270 nan 0.000 0.432 42 Y N 0.027 120.320 120.300 -0.012 0.000 2.555 42 Y HA 0.343 4.893 4.550 0.001 0.000 0.326 42 Y C -1.844 174.046 175.900 -0.017 0.000 0.984 42 Y CA -2.938 55.153 58.100 -0.015 0.000 1.298 42 Y CB 1.805 40.253 38.460 -0.021 0.000 1.094 42 Y HN 0.088 nan 8.280 nan 0.000 0.500 43 P HA -0.087 nan 4.420 nan 0.000 0.223 43 P C 0.071 177.402 177.300 0.053 0.000 1.151 43 P CA 1.297 64.429 63.100 0.054 0.000 0.787 43 P CB 0.608 32.327 31.700 0.031 0.000 0.788 44 D N -0.379 120.061 120.400 0.067 0.000 2.388 44 D HA 0.086 4.726 4.640 0.000 0.000 0.221 44 D C 0.696 177.007 176.300 0.018 0.000 1.133 44 D CA -0.465 53.557 54.000 0.036 0.000 0.831 44 D CB -0.085 40.733 40.800 0.030 0.000 0.962 44 D HN 0.108 nan 8.370 nan 0.000 0.502 45 L N 2.659 123.907 121.223 0.041 0.000 2.640 45 L HA -0.071 4.269 4.340 0.000 0.000 0.280 45 L C 0.361 177.199 176.870 -0.054 0.000 1.229 45 L CA 0.508 55.339 54.840 -0.015 0.000 0.919 45 L CB 0.117 42.201 42.059 0.041 0.000 1.168 45 L HN 0.022 nan 8.230 nan 0.000 0.496 46 R N 3.149 123.583 120.500 -0.110 0.000 2.670 46 R HA 0.626 4.966 4.340 0.000 0.000 0.289 46 R C -0.201 175.986 176.300 -0.189 0.000 0.965 46 R CA -0.482 55.558 56.100 -0.101 0.000 0.899 46 R CB 1.072 31.336 30.300 -0.060 0.000 1.173 46 R HN 0.695 nan 8.270 nan 0.000 0.456 47 S N 1.841 117.456 115.700 -0.141 0.000 2.589 47 S HA 0.113 4.583 4.470 0.000 0.000 0.265 47 S C -0.245 174.265 174.600 -0.149 0.000 1.342 47 S CA -0.489 57.601 58.200 -0.184 0.000 1.005 47 S CB 0.216 63.374 63.200 -0.070 0.000 0.909 47 S HN 0.426 nan 8.310 nan 0.000 0.555 48 Y N 1.074 121.404 120.300 0.050 0.000 2.425 48 Y HA 0.235 4.785 4.550 0.001 0.000 0.331 48 Y C 0.422 176.405 175.900 0.139 0.000 1.157 48 Y CA -0.494 57.659 58.100 0.088 0.000 1.372 48 Y CB 0.019 38.526 38.460 0.077 0.000 1.253 48 Y HN 0.703 nan 8.280 nan 0.000 0.536 49 Y N 3.889 124.312 120.300 0.205 0.000 2.597 49 Y HA 0.159 4.708 4.550 -0.001 0.000 0.336 49 Y C -0.740 175.281 175.900 0.202 0.000 1.216 49 Y CA -0.388 57.803 58.100 0.153 0.000 1.463 49 Y CB 0.213 38.725 38.460 0.087 0.000 1.303 49 Y HN 0.531 nan 8.280 nan 0.000 0.576 50 F N 6.340 126.124 119.950 -0.277 0.000 2.493 50 F HA 0.323 4.850 4.527 0.001 0.000 0.329 50 F C -1.422 174.274 175.800 -0.173 0.000 1.126 50 F CA -0.947 56.986 58.000 -0.112 0.000 0.937 50 F CB 1.018 39.958 39.000 -0.099 0.000 1.146 50 F HN 0.470 nan 8.300 nan 0.000 0.442 51 D N 8.476 128.423 120.400 -0.756 0.000 2.440 51 D HA 0.371 5.011 4.640 0.000 0.000 0.239 51 D C -1.800 174.045 176.300 -0.759 0.000 1.084 51 D CA -2.570 51.167 54.000 -0.438 0.000 0.843 51 D CB 2.069 42.847 40.800 -0.036 0.000 1.097 51 D HN 0.262 nan 8.370 nan 0.000 0.531 52 P HA -0.125 nan 4.420 nan 0.000 0.219 52 P C 0.694 177.916 177.300 -0.130 0.000 1.146 52 P CA 0.757 63.747 63.100 -0.183 0.000 0.808 52 P CB 0.456 32.194 31.700 0.063 0.000 0.779 53 N N -0.352 118.282 118.700 -0.109 0.000 2.512 53 N HA -0.028 4.712 4.740 0.000 0.000 0.183 53 N C 1.332 176.794 175.510 -0.081 0.000 1.073 53 N CA 1.283 54.296 53.050 -0.062 0.000 0.911 53 N CB -0.434 38.035 38.487 -0.030 0.000 0.964 53 N HN 0.213 nan 8.380 nan 0.000 0.447 54 G N 0.505 109.219 108.800 -0.143 0.000 2.221 54 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 54 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 54 G C 0.688 175.541 174.900 -0.077 0.000 1.041 54 G CA 0.716 45.742 45.100 -0.125 0.000 0.807 54 G HN 0.365 nan 8.290 nan 0.000 0.502 55 S N -1.291 114.369 115.700 -0.066 0.000 2.524 55 S HA 0.393 4.863 4.470 0.000 0.000 0.222 55 S C 0.944 175.511 174.600 -0.055 0.000 1.040 55 S CA 0.098 58.268 58.200 -0.049 0.000 0.915 55 S CB 0.355 63.531 63.200 -0.039 0.000 0.831 55 S HN 0.458 nan 8.310 nan 0.000 0.492 56 L N 2.714 123.905 121.223 -0.054 0.000 2.331 56 L HA 0.522 4.862 4.340 0.000 0.000 0.275 56 L C -0.097 176.745 176.870 -0.046 0.000 1.022 56 L CA -1.070 53.715 54.840 -0.092 0.000 0.812 56 L CB 0.992 42.924 42.059 -0.213 0.000 1.257 56 L HN 0.143 nan 8.230 nan 0.000 0.435 57 D N 1.373 121.733 120.400 -0.067 0.000 2.478 57 D HA 0.098 4.738 4.640 0.000 0.000 0.274 57 D C 1.086 177.415 176.300 0.048 0.000 1.234 57 D CA -0.462 53.528 54.000 -0.016 0.000 1.069 57 D CB 0.607 41.387 40.800 -0.032 0.000 1.113 57 D HN 0.573 nan 8.370 nan 0.000 0.571 58 I N -3.468 117.143 120.570 0.068 0.000 3.241 58 I HA 0.017 4.187 4.170 0.000 0.000 0.280 58 I C 0.239 176.480 176.117 0.207 0.000 1.320 58 I CA 0.628 62.030 61.300 0.169 0.000 1.413 58 I CB -0.882 37.161 38.000 0.071 0.000 1.060 58 I HN 0.158 nan 8.210 nan 0.000 0.500 59 N N 0.956 119.704 118.700 0.081 0.000 2.204 59 N HA 0.292 5.032 4.740 0.000 0.000 0.219 59 N C 0.983 176.437 175.510 -0.095 0.000 1.151 59 N CA 0.427 53.499 53.050 0.037 0.000 0.867 59 N CB 1.108 39.602 38.487 0.011 0.000 1.043 59 N HN 0.493 nan 8.380 nan 0.000 0.516 60 G N 1.013 109.656 108.800 -0.261 0.000 2.143 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 60 G C -0.138 174.488 174.900 -0.456 0.000 0.991 60 G CA 0.162 44.791 45.100 -0.785 0.000 0.689 60 G HN 0.190 nan 8.290 nan 0.000 0.522 61 L N -0.588 120.488 121.223 -0.246 0.000 2.334 61 L HA 0.573 4.913 4.340 0.000 0.000 0.270 61 L C 0.905 177.700 176.870 -0.126 0.000 1.018 61 L CA -1.142 53.603 54.840 -0.158 0.000 0.811 61 L CB 1.168 43.167 42.059 -0.100 0.000 1.271 61 L HN 0.163 nan 8.230 nan 0.000 0.443 62 Q N 0.629 120.372 119.800 -0.095 0.000 2.317 62 Q HA 0.198 4.538 4.340 0.000 0.000 0.229 62 Q C -0.449 175.518 176.000 -0.055 0.000 0.984 62 Q CA -0.605 55.155 55.803 -0.071 0.000 0.911 62 Q CB 1.130 29.834 28.738 -0.058 0.000 1.217 62 Q HN 0.301 nan 8.270 nan 0.000 0.501 63 K N 2.208 122.581 120.400 -0.045 0.000 2.453 63 K HA -0.094 4.226 4.320 0.000 0.000 0.280 63 K C -0.315 176.266 176.600 -0.032 0.000 1.045 63 K CA 0.084 56.349 56.287 -0.036 0.000 1.059 63 K CB 0.370 32.852 32.500 -0.030 0.000 0.901 63 K HN 0.457 nan 8.250 nan 0.000 0.475 64 Q N 2.606 122.387 119.800 -0.031 0.000 2.354 64 Q HA 0.057 4.397 4.340 0.000 0.000 0.244 64 Q C -0.601 175.386 176.000 -0.021 0.000 0.969 64 Q CA -0.709 55.078 55.803 -0.028 0.000 0.885 64 Q CB 0.718 29.438 28.738 -0.031 0.000 1.241 64 Q HN 0.357 nan 8.270 nan 0.000 0.461 65 Q N 1.221 121.011 119.800 -0.016 0.000 2.349 65 Q HA 0.073 4.413 4.340 0.000 0.000 0.254 65 Q C -0.245 175.750 176.000 -0.007 0.000 0.980 65 Q CA 0.385 56.182 55.803 -0.010 0.000 0.924 65 Q CB 1.091 29.825 28.738 -0.006 0.000 1.209 65 Q HN 0.811 nan 8.270 nan 0.000 0.445 66 E N 1.062 121.258 120.200 -0.007 0.000 2.274 66 E HA -0.145 4.205 4.350 0.000 0.000 0.194 66 E C 1.374 177.977 176.600 0.005 0.000 0.996 66 E CA 0.851 57.248 56.400 -0.006 0.000 0.840 66 E CB 0.291 29.986 29.700 -0.008 0.000 0.772 66 E HN 0.713 nan 8.360 nan 0.000 0.491 67 S N 0.798 116.502 115.700 0.007 0.000 2.370 67 S HA -0.174 4.296 4.470 0.000 0.000 0.226 67 S C 1.899 176.514 174.600 0.025 0.000 1.033 67 S CA 1.721 59.930 58.200 0.014 0.000 1.011 67 S CB -0.181 63.024 63.200 0.009 0.000 0.852 67 S HN 0.266 nan 8.310 nan 0.000 0.457 68 S N 0.061 115.776 115.700 0.025 0.000 2.614 68 S HA 0.365 4.835 4.470 0.000 0.000 0.230 68 S C 0.209 174.849 174.600 0.066 0.000 0.952 68 S CA -0.730 57.496 58.200 0.044 0.000 0.949 68 S CB -0.150 63.069 63.200 0.032 0.000 0.786 68 S HN 0.642 nan 8.310 nan 0.000 0.478 69 Q N 0.797 120.625 119.800 0.047 0.000 2.215 69 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 69 Q C -1.162 174.894 176.000 0.094 0.000 0.972 69 Q CA -1.098 54.718 55.803 0.022 0.000 0.889 69 Q CB 1.435 30.147 28.738 -0.042 0.000 1.281 69 Q HN 0.681 nan 8.270 nan 0.000 0.456 70 Y N -1.093 119.200 120.300 -0.010 0.000 2.553 70 Y HA 0.719 5.268 4.550 -0.001 0.000 0.347 70 Y C -1.457 174.441 175.900 -0.003 0.000 1.019 70 Y CA -1.357 56.735 58.100 -0.014 0.000 1.032 70 Y CB 1.228 39.680 38.460 -0.013 0.000 1.284 70 Y HN 0.345 nan 8.280 nan 0.000 0.466 71 I N 2.812 123.463 120.570 0.135 0.000 2.509 71 I HA 0.199 4.369 4.170 0.000 0.000 0.293 71 I C -0.835 175.395 176.117 0.188 0.000 1.020 71 I CA -0.749 60.598 61.300 0.079 0.000 1.088 71 I CB 1.648 39.661 38.000 0.023 0.000 1.267 71 I HN 0.889 nan 8.210 nan 0.000 0.430 72 H N 4.613 123.746 119.070 0.104 0.000 2.742 72 H HA 0.177 4.733 4.556 0.000 0.000 0.302 72 H C -0.378 174.976 175.328 0.043 0.000 1.069 72 H CA 0.196 56.296 56.048 0.088 0.000 1.446 72 H CB 0.797 30.613 29.762 0.091 0.000 1.462 72 H HN 0.679 nan 8.280 nan 0.000 0.499 73 C N 6.257 125.375 119.300 -0.304 0.000 2.415 73 C HA 0.164 4.624 4.460 0.000 0.000 0.369 73 C C 1.454 176.309 174.990 -0.226 0.000 1.279 73 C CA -0.544 58.374 59.018 -0.167 0.000 1.886 73 C CB -0.428 27.270 27.740 -0.069 0.000 2.468 73 C HN 0.912 nan 8.230 nan 0.000 0.553 74 E N 3.187 123.354 120.200 -0.056 0.000 2.285 74 E HA -0.109 4.241 4.350 0.000 0.000 0.194 74 E C 1.542 178.139 176.600 -0.006 0.000 0.997 74 E CA 0.936 57.333 56.400 -0.004 0.000 0.845 74 E CB -0.149 29.581 29.700 0.050 0.000 0.782 74 E HN 0.839 nan 8.360 nan 0.000 0.491 75 N N 0.091 118.790 118.700 -0.001 0.000 2.331 75 N HA -0.105 4.635 4.740 0.000 0.000 0.180 75 N C 1.620 177.132 175.510 0.005 0.000 1.019 75 N CA 1.379 54.433 53.050 0.007 0.000 0.881 75 N CB 0.198 38.691 38.487 0.010 0.000 0.972 75 N HN 0.270 nan 8.380 nan 0.000 0.435 76 C N -4.304 114.996 119.300 -0.002 0.000 3.882 76 C HA 0.640 5.100 4.460 0.000 0.000 0.340 76 C C 1.365 176.330 174.990 -0.040 0.000 1.563 76 C CA 0.087 59.108 59.018 0.004 0.000 1.870 76 C CB -0.102 27.676 27.740 0.062 0.000 2.795 76 C HN 0.312 nan 8.230 nan 0.000 0.692 77 G N 1.794 110.507 108.800 -0.145 0.000 2.198 77 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 77 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 77 G C -0.126 174.638 174.900 -0.227 0.000 1.025 77 G CA 0.346 45.315 45.100 -0.219 0.000 0.769 77 G HN 0.807 nan 8.290 nan 0.000 0.507 78 R N -0.096 120.239 120.500 -0.275 0.000 2.604 78 R HA 0.460 4.800 4.340 0.000 0.000 0.287 78 R C -0.823 175.371 176.300 -0.178 0.000 0.970 78 R CA -1.027 54.979 56.100 -0.157 0.000 0.946 78 R CB 0.902 31.134 30.300 -0.113 0.000 1.127 78 R HN 0.086 nan 8.270 nan 0.000 0.473 79 D N 1.476 121.855 120.400 -0.035 0.000 2.390 79 D HA 0.162 4.802 4.640 0.000 0.000 0.249 79 D C -0.600 175.650 176.300 -0.084 0.000 1.144 79 D CA 0.217 54.222 54.000 0.009 0.000 0.880 79 D CB 1.257 41.944 40.800 -0.189 0.000 1.182 79 D HN 0.020 nan 8.370 nan 0.000 0.451 80 V N 1.941 121.832 119.914 -0.039 0.000 2.656 80 V HA 0.223 4.343 4.120 0.000 0.000 0.307 80 V C 0.221 176.323 176.094 0.014 0.000 1.051 80 V CA -0.944 61.279 62.300 -0.128 0.000 0.893 80 V CB 2.095 33.711 31.823 -0.345 0.000 0.999 80 V HN 0.465 nan 8.190 nan 0.000 0.426 81 S N 2.941 118.646 115.700 0.009 0.000 2.544 81 S HA 0.184 4.654 4.470 0.000 0.000 0.290 81 S C 1.478 176.098 174.600 0.034 0.000 1.276 81 S CA 0.243 58.473 58.200 0.050 0.000 1.075 81 S CB 1.218 64.435 63.200 0.029 0.000 0.849 81 S HN 1.046 nan 8.310 nan 0.000 0.494 82 A N 4.168 127.012 122.820 0.039 0.000 1.883 82 A HA -0.209 4.111 4.320 0.000 0.000 0.217 82 A C 1.923 179.516 177.584 0.015 0.000 1.186 82 A CA 1.891 53.938 52.037 0.016 0.000 0.624 82 A CB -0.770 18.229 19.000 -0.002 0.000 0.822 82 A HN 0.902 nan 8.150 nan 0.000 0.444 83 N N -1.111 117.598 118.700 0.015 0.000 2.609 83 N HA -0.106 4.634 4.740 0.000 0.000 0.190 83 N C 0.979 176.501 175.510 0.020 0.000 1.157 83 N CA 0.734 53.792 53.050 0.014 0.000 0.918 83 N CB -0.254 38.239 38.487 0.011 0.000 0.978 83 N HN 0.372 nan 8.380 nan 0.000 0.448 84 R N -0.333 120.183 120.500 0.025 0.000 2.476 84 R HA 0.270 4.610 4.340 0.000 0.000 0.276 84 R C 1.539 177.876 176.300 0.063 0.000 0.941 84 R CA -0.278 55.846 56.100 0.038 0.000 1.088 84 R CB -0.192 30.128 30.300 0.034 0.000 1.216 84 R HN 0.254 nan 8.270 nan 0.000 0.533 85 L N 0.563 121.815 121.223 0.050 0.000 2.083 85 L HA -0.134 4.206 4.340 0.000 0.000 0.209 85 L C 2.038 178.965 176.870 0.094 0.000 1.083 85 L CA 1.638 56.522 54.840 0.073 0.000 0.752 85 L CB -0.242 41.842 42.059 0.043 0.000 0.899 85 L HN 0.124 nan 8.230 nan 0.000 0.433 86 A N -0.348 122.507 122.820 0.058 0.000 1.873 86 A HA -0.156 4.164 4.320 0.000 0.000 0.215 86 A C 2.438 180.047 177.584 0.042 0.000 1.186 86 A CA 1.604 53.666 52.037 0.042 0.000 0.616 86 A CB -0.696 18.320 19.000 0.025 0.000 0.823 86 A HN 0.484 nan 8.150 nan 0.000 0.442 87 A N -0.988 121.862 122.820 0.049 0.000 1.930 87 A HA -0.150 4.170 4.320 0.000 0.000 0.217 87 A C 2.007 179.618 177.584 0.046 0.000 1.175 87 A CA 2.089 54.150 52.037 0.039 0.000 0.627 87 A CB -0.863 18.161 19.000 0.040 0.000 0.815 87 A HN 0.799 nan 8.150 nan 0.000 0.443 88 H N -0.083 118.986 119.070 -0.003 0.000 2.321 88 H HA -0.013 4.543 4.556 -0.001 0.000 0.300 88 H C 1.760 177.083 175.328 -0.009 0.000 1.087 88 H CA 1.899 57.943 56.048 -0.006 0.000 1.319 88 H CB -0.273 29.486 29.762 -0.006 0.000 1.379 88 H HN 0.347 nan 8.280 nan 0.000 0.501 89 L N 0.040 121.253 121.223 -0.017 0.000 2.013 89 L HA -0.260 4.080 4.340 0.000 0.000 0.212 89 L C 2.678 179.485 176.870 -0.105 0.000 1.073 89 L CA 1.837 56.639 54.840 -0.064 0.000 0.753 89 L CB -0.581 41.489 42.059 0.017 0.000 0.890 89 L HN 0.418 nan 8.230 nan 0.000 0.432 90 Q N -0.586 119.175 119.800 -0.066 0.000 2.197 90 Q HA -0.226 4.114 4.340 0.000 0.000 0.207 90 Q C 2.305 178.254 176.000 -0.086 0.000 0.984 90 Q CA 1.674 57.442 55.803 -0.058 0.000 0.869 90 Q CB 0.002 28.720 28.738 -0.033 0.000 0.906 90 Q HN 0.352 nan 8.270 nan 0.000 0.426 91 R N -1.563 118.858 120.500 -0.133 0.000 2.223 91 R HA 0.059 4.399 4.340 0.000 0.000 0.198 91 R C 2.123 178.307 176.300 -0.194 0.000 0.984 91 R CA 0.501 56.517 56.100 -0.140 0.000 1.018 91 R CB -0.014 30.212 30.300 -0.123 0.000 0.945 91 R HN 0.283 nan 8.270 nan 0.000 0.479 92 C N 0.211 119.325 119.300 -0.310 0.000 2.519 92 C HA 0.191 4.651 4.460 0.000 0.000 0.281 92 C C 2.193 177.096 174.990 -0.146 0.000 1.331 92 C CA 0.111 58.949 59.018 -0.299 0.000 1.725 92 C CB -0.601 26.823 27.740 -0.526 0.000 2.079 92 C HN 0.409 nan 8.230 nan 0.000 0.496 93 L N 1.849 123.001 121.223 -0.118 0.000 2.376 93 L HA -0.045 4.295 4.340 0.000 0.000 0.219 93 L C 2.744 179.584 176.870 -0.051 0.000 1.133 93 L CA 1.433 56.235 54.840 -0.064 0.000 0.816 93 L CB -0.551 41.479 42.059 -0.047 0.000 0.933 93 L HN 0.563 nan 8.230 nan 0.000 0.449 94 S N 0.752 116.416 115.700 -0.060 0.000 2.374 94 S HA -0.244 4.226 4.470 0.000 0.000 0.227 94 S C 1.193 175.771 174.600 -0.036 0.000 1.037 94 S CA 0.377 58.551 58.200 -0.045 0.000 1.024 94 S CB -0.594 62.578 63.200 -0.048 0.000 0.861 94 S HN 0.566 nan 8.310 nan 0.000 0.456 95 R N 0.000 120.475 120.500 -0.042 0.000 2.786 95 R HA 0.000 4.340 4.340 0.000 0.000 0.208 95 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 95 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535