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 3k6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIVAPSISIP ENQRIPFPKI VGRVVVSDRI PGSKIKLYGK GVDQEPKGIF DATA SEQUENCE KINENSGEVS VTKALDREAI PSYQLQVETT DENGKTIEGP VDLEILVID 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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 I N 1.266 121.835 120.570 -0.000 0.000 2.377 2 I HA 0.553 4.723 4.170 -0.001 0.000 0.293 2 I C -0.968 175.149 176.117 -0.000 0.000 0.987 2 I CA -1.109 60.191 61.300 0.000 0.000 1.185 2 I CB 1.774 39.774 38.000 0.001 0.000 1.341 2 I HN 0.418 nan 8.210 nan 0.000 0.455 3 V N 5.691 125.605 119.914 0.000 0.000 2.347 3 V HA 0.526 4.645 4.120 -0.001 0.000 0.280 3 V C 0.388 176.481 176.094 -0.002 0.000 1.021 3 V CA -0.315 61.985 62.300 -0.001 0.000 0.847 3 V CB 1.370 33.193 31.823 -0.000 0.000 0.990 3 V HN 0.873 nan 8.190 nan 0.000 0.444 4 A N 6.931 129.749 122.820 -0.004 0.000 3.105 4 A HA 0.721 5.040 4.320 -0.001 0.000 0.336 4 A C -2.473 175.105 177.584 -0.011 0.000 1.042 4 A CA -1.341 50.691 52.037 -0.008 0.000 0.851 4 A CB 0.069 19.064 19.000 -0.009 0.000 1.068 4 A HN 0.648 nan 8.150 nan 0.000 0.477 5 P HA 0.128 nan 4.420 nan 0.000 0.268 5 P C 0.532 177.823 177.300 -0.014 0.000 1.208 5 P CA 0.257 63.352 63.100 -0.008 0.000 0.777 5 P CB 0.703 32.401 31.700 -0.004 0.000 0.875 6 S N 1.667 117.360 115.700 -0.012 0.000 2.580 6 S HA 0.437 4.906 4.470 -0.001 0.000 0.274 6 S C -0.051 174.542 174.600 -0.012 0.000 1.329 6 S CA -0.563 57.627 58.200 -0.016 0.000 1.036 6 S CB 0.053 63.248 63.200 -0.009 0.000 0.919 6 S HN 0.253 nan 8.310 nan 0.000 0.515 7 I N 2.017 122.575 120.570 -0.020 0.000 2.441 7 I HA 0.361 4.530 4.170 -0.001 0.000 0.295 7 I C -0.201 175.924 176.117 0.013 0.000 0.994 7 I CA -0.556 60.739 61.300 -0.007 0.000 1.144 7 I CB 2.200 40.182 38.000 -0.030 0.000 1.314 7 I HN 0.610 nan 8.210 nan 0.000 0.445 8 S N 6.403 122.122 115.700 0.031 0.000 2.473 8 S HA 0.659 5.129 4.470 -0.001 0.000 0.307 8 S C -0.482 174.158 174.600 0.068 0.000 1.094 8 S CA -0.508 57.721 58.200 0.048 0.000 1.070 8 S CB 1.458 64.681 63.200 0.039 0.000 1.019 8 S HN 0.331 nan 8.310 nan 0.000 0.480 9 I N 4.489 125.117 120.570 0.097 0.000 2.418 9 I HA 0.363 4.533 4.170 -0.001 0.000 0.287 9 I C -2.437 173.745 176.117 0.108 0.000 1.008 9 I CA -2.644 58.726 61.300 0.117 0.000 1.104 9 I CB 2.279 40.383 38.000 0.172 0.000 1.264 9 I HN 0.331 nan 8.210 nan 0.000 0.438 10 P HA 0.078 nan 4.420 nan 0.000 0.271 10 P C -0.685 176.669 177.300 0.090 0.000 1.216 10 P CA -0.269 62.877 63.100 0.077 0.000 0.776 10 P CB 0.385 32.121 31.700 0.061 0.000 0.881 11 E N 2.103 122.351 120.200 0.079 0.000 2.422 11 E HA 0.014 4.364 4.350 -0.001 0.000 0.260 11 E C -0.056 176.589 176.600 0.074 0.000 1.108 11 E CA -0.540 55.906 56.400 0.077 0.000 0.943 11 E CB -0.330 29.407 29.700 0.061 0.000 0.961 11 E HN 0.288 nan 8.360 nan 0.000 0.443 12 N N 0.535 119.280 118.700 0.075 0.000 2.776 12 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 12 N C -0.921 174.657 175.510 0.113 0.000 1.111 12 N CA 0.990 54.088 53.050 0.080 0.000 0.711 12 N CB -1.466 37.055 38.487 0.055 0.000 1.065 12 N HN 0.656 nan 8.380 nan 0.000 0.556 13 Q N 0.115 120.015 119.800 0.167 0.000 2.432 13 Q HA 0.147 4.486 4.340 -0.001 0.000 0.264 13 Q C 0.631 176.763 176.000 0.220 0.000 1.035 13 Q CA 0.184 56.097 55.803 0.183 0.000 0.908 13 Q CB 0.754 29.640 28.738 0.247 0.000 1.280 13 Q HN 0.053 nan 8.270 nan 0.000 0.455 14 R N 1.154 121.681 120.500 0.046 0.000 2.532 14 R HA 0.371 4.711 4.340 -0.001 0.000 0.272 14 R C 0.223 176.333 176.300 -0.318 0.000 1.032 14 R CA -0.684 55.406 56.100 -0.017 0.000 1.089 14 R CB 0.187 30.465 30.300 -0.037 0.000 1.098 14 R HN 0.637 nan 8.270 nan 0.000 0.526 15 I N 0.560 120.991 120.570 -0.231 0.000 3.205 15 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 15 I C -1.637 174.244 176.117 -0.392 0.000 1.266 15 I CA -1.250 59.792 61.300 -0.431 0.000 1.378 15 I CB -0.265 37.683 38.000 -0.086 0.000 1.347 15 I HN 0.311 nan 8.210 nan 0.000 0.603 16 P HA 0.440 nan 4.420 nan 0.000 0.285 16 P C -1.419 175.527 177.300 -0.590 0.000 1.269 16 P CA -0.293 62.604 63.100 -0.339 0.000 0.844 16 P CB 1.140 32.745 31.700 -0.157 0.000 1.094 17 F N 0.631 120.566 119.950 -0.025 0.000 2.522 17 F HA 0.468 4.994 4.527 -0.002 0.000 0.324 17 F C -1.518 174.263 175.800 -0.031 0.000 1.077 17 F CA -1.876 56.103 58.000 -0.034 0.000 0.944 17 F CB 0.846 39.817 39.000 -0.049 0.000 1.175 17 F HN 0.196 nan 8.300 nan 0.000 0.468 18 P HA 0.339 nan 4.420 nan 0.000 0.276 18 P C -1.569 175.787 177.300 0.093 0.000 1.244 18 P CA -0.719 62.483 63.100 0.169 0.000 0.801 18 P CB 0.886 32.638 31.700 0.086 0.000 1.006 19 K N 1.094 121.567 120.400 0.122 0.000 2.345 19 K HA 0.468 4.788 4.320 -0.001 0.000 0.255 19 K C -0.116 176.526 176.600 0.070 0.000 0.934 19 K CA -0.782 55.534 56.287 0.049 0.000 0.801 19 K CB 1.667 34.188 32.500 0.035 0.000 1.137 19 K HN 0.396 nan 8.250 nan 0.000 0.424 20 I N 2.921 123.517 120.570 0.043 0.000 2.648 20 I HA -0.073 4.097 4.170 -0.001 0.000 0.284 20 I C 1.217 177.368 176.117 0.056 0.000 1.153 20 I CA 0.102 61.431 61.300 0.049 0.000 1.426 20 I CB 0.658 38.676 38.000 0.030 0.000 1.381 20 I HN 0.481 nan 8.210 nan 0.000 0.571 21 V N 1.814 121.770 119.914 0.070 0.000 3.382 21 V HA 0.665 4.785 4.120 -0.001 0.000 0.296 21 V C 0.388 176.509 176.094 0.045 0.000 1.529 21 V CA 0.284 62.625 62.300 0.070 0.000 1.048 21 V CB -0.048 31.842 31.823 0.112 0.000 0.878 21 V HN 0.932 nan 8.190 nan 0.000 0.442 22 G N 0.952 109.773 108.800 0.036 0.000 2.322 22 G HA2 0.596 4.556 3.960 -0.001 0.000 0.295 22 G HA3 0.596 4.556 3.960 -0.001 0.000 0.295 22 G C -1.627 173.284 174.900 0.018 0.000 1.369 22 G CA -0.756 44.356 45.100 0.020 0.000 0.821 22 G HN 0.590 nan 8.290 nan 0.000 0.536 23 R N -0.805 119.702 120.500 0.011 0.000 2.673 23 R HA 0.747 5.087 4.340 -0.001 0.000 0.281 23 R C -1.236 175.067 176.300 0.005 0.000 0.991 23 R CA -0.884 55.222 56.100 0.010 0.000 0.896 23 R CB 2.259 32.565 30.300 0.011 0.000 1.201 23 R HN 0.382 nan 8.270 nan 0.000 0.457 24 V N 2.567 122.485 119.914 0.006 0.000 2.546 24 V HA 0.283 4.403 4.120 -0.001 0.000 0.284 24 V C -0.076 176.021 176.094 0.005 0.000 1.050 24 V CA -0.400 61.902 62.300 0.004 0.000 0.981 24 V CB 1.554 33.379 31.823 0.005 0.000 0.990 24 V HN 0.524 nan 8.190 nan 0.000 0.474 25 V N 5.336 125.252 119.914 0.003 0.000 2.604 25 V HA 0.426 4.545 4.120 -0.001 0.000 0.305 25 V C 0.375 176.471 176.094 0.003 0.000 1.043 25 V CA -0.327 61.975 62.300 0.004 0.000 0.888 25 V CB 1.767 33.592 31.823 0.003 0.000 0.995 25 V HN 0.620 nan 8.190 nan 0.000 0.429 26 V N 1.723 121.639 119.914 0.003 0.000 2.854 26 V HA 0.095 4.215 4.120 -0.001 0.000 0.236 26 V C 1.649 177.745 176.094 0.002 0.000 1.157 26 V CA 1.225 63.526 62.300 0.002 0.000 1.187 26 V CB 0.460 32.285 31.823 0.003 0.000 0.949 26 V HN 1.171 nan 8.190 nan 0.000 0.488 27 S N 1.478 117.180 115.700 0.002 0.000 1.476 27 S HA -0.280 4.190 4.470 -0.001 0.000 0.242 27 S C 0.561 175.162 174.600 0.002 0.000 0.711 27 S CA 1.643 59.845 58.200 0.002 0.000 1.268 27 S CB -2.043 61.158 63.200 0.002 0.000 1.523 27 S HN 0.875 nan 8.310 nan 0.000 0.510 28 D N 2.378 122.778 120.400 0.001 0.000 2.845 28 D HA 0.362 5.002 4.640 -0.001 0.000 0.235 28 D C 0.101 176.401 176.300 0.001 0.000 1.158 28 D CA -0.129 53.872 54.000 0.001 0.000 0.990 28 D CB -0.420 40.381 40.800 0.001 0.000 1.094 28 D HN 0.712 nan 8.370 nan 0.000 0.486 29 R N 0.580 121.081 120.500 0.002 0.000 2.604 29 R HA 0.496 4.835 4.340 -0.001 0.000 0.287 29 R C -0.663 175.638 176.300 0.002 0.000 0.970 29 R CA -0.845 55.256 56.100 0.002 0.000 0.946 29 R CB 0.820 31.121 30.300 0.003 0.000 1.127 29 R HN -0.032 nan 8.270 nan 0.000 0.473 30 I N 4.932 125.503 120.570 0.002 0.000 2.474 30 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 30 I C -2.016 174.103 176.117 0.002 0.000 1.048 30 I CA -2.543 58.758 61.300 0.001 0.000 1.383 30 I CB 1.124 39.124 38.000 0.001 0.000 1.412 30 I HN 0.550 nan 8.210 nan 0.000 0.531 31 P HA 0.239 nan 4.420 nan 0.000 0.276 31 P C -0.020 177.281 177.300 0.002 0.000 1.253 31 P CA -0.375 62.726 63.100 0.002 0.000 0.766 31 P CB 0.673 32.374 31.700 0.002 0.000 0.845 32 G N 1.998 110.800 108.800 0.003 0.000 3.428 32 G HA2 0.365 4.324 3.960 -0.001 0.000 0.344 32 G HA3 0.365 4.324 3.960 -0.001 0.000 0.344 32 G C 0.087 174.990 174.900 0.004 0.000 1.256 32 G CA -0.300 44.802 45.100 0.004 0.000 1.209 32 G HN 0.497 nan 8.290 nan 0.000 0.470 33 S N 1.424 117.127 115.700 0.004 0.000 2.585 33 S HA 0.563 5.032 4.470 -0.001 0.000 0.273 33 S C 0.240 174.844 174.600 0.006 0.000 1.339 33 S CA -0.510 57.693 58.200 0.004 0.000 1.028 33 S CB 1.501 64.702 63.200 0.003 0.000 0.906 33 S HN 0.635 nan 8.310 nan 0.000 0.528 34 K N 1.230 121.634 120.400 0.007 0.000 2.281 34 K HA 0.616 4.935 4.320 -0.001 0.000 0.242 34 K C -1.118 175.489 176.600 0.012 0.000 0.971 34 K CA -0.934 55.359 56.287 0.010 0.000 0.834 34 K CB 1.118 33.625 32.500 0.012 0.000 1.181 34 K HN 0.610 nan 8.250 nan 0.000 0.435 35 I N 1.331 121.910 120.570 0.015 0.000 2.359 35 I HA 0.294 4.464 4.170 -0.001 0.000 0.294 35 I C -0.198 175.934 176.117 0.025 0.000 0.987 35 I CA -0.607 60.703 61.300 0.017 0.000 1.225 35 I CB 1.473 39.482 38.000 0.015 0.000 1.366 35 I HN 0.404 nan 8.210 nan 0.000 0.466 36 K N 5.532 125.950 120.400 0.030 0.000 2.270 36 K HA 0.661 4.981 4.320 -0.001 0.000 0.255 36 K C -1.512 175.125 176.600 0.062 0.000 0.936 36 K CA -0.892 55.422 56.287 0.046 0.000 0.809 36 K CB 2.463 34.988 32.500 0.042 0.000 1.131 36 K HN 0.304 nan 8.250 nan 0.000 0.427 37 L N 3.510 124.782 121.223 0.083 0.000 2.365 37 L HA 0.528 4.868 4.340 -0.001 0.000 0.273 37 L C -1.656 175.311 176.870 0.161 0.000 1.000 37 L CA -0.488 54.409 54.840 0.095 0.000 0.819 37 L CB 1.266 43.362 42.059 0.062 0.000 1.284 37 L HN 0.659 nan 8.230 nan 0.000 0.418 38 Y N 3.849 124.160 120.300 0.018 0.000 2.588 38 Y HA 0.830 5.379 4.550 -0.002 0.000 0.343 38 Y C 0.048 175.967 175.900 0.032 0.000 1.065 38 Y CA 0.265 58.380 58.100 0.024 0.000 1.038 38 Y CB 2.219 40.690 38.460 0.018 0.000 1.297 38 Y HN 0.937 nan 8.280 nan 0.000 0.467 39 G N 2.828 111.376 108.800 -0.420 0.000 2.343 39 G HA2 0.038 3.997 3.960 -0.001 0.000 0.465 39 G HA3 0.038 3.997 3.960 -0.001 0.000 0.465 39 G C -1.751 173.059 174.900 -0.151 0.000 1.282 39 G CA -0.730 44.258 45.100 -0.187 0.000 0.996 39 G HN 0.832 nan 8.290 nan 0.000 0.521 40 K N -0.058 120.332 120.400 -0.017 0.000 2.402 40 K HA 0.486 4.805 4.320 -0.001 0.000 0.285 40 K C 1.105 177.819 176.600 0.190 0.000 1.054 40 K CA 0.704 57.024 56.287 0.056 0.000 1.001 40 K CB 0.816 33.364 32.500 0.079 0.000 0.946 40 K HN 2.503 nan 8.250 nan 0.000 0.473 41 G N 1.641 110.539 108.800 0.162 0.000 2.231 41 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.206 41 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.206 41 G C 0.345 175.312 174.900 0.112 0.000 0.996 41 G CA 0.006 45.233 45.100 0.212 0.000 0.645 41 G HN 0.469 nan 8.290 nan 0.000 0.498 42 V N 1.022 120.954 119.914 0.030 0.000 3.938 42 V HA 0.276 4.396 4.120 -0.001 0.000 0.193 42 V C 1.720 177.767 176.094 -0.079 0.000 1.148 42 V CA 1.545 63.836 62.300 -0.015 0.000 1.354 42 V CB 0.136 31.951 31.823 -0.013 0.000 1.627 42 V HN 0.319 nan 8.190 nan 0.000 0.512 43 D N -0.599 119.690 120.400 -0.184 0.000 2.369 43 D HA 0.112 4.751 4.640 -0.001 0.000 0.211 43 D C 0.501 176.674 176.300 -0.211 0.000 1.077 43 D CA 0.063 53.948 54.000 -0.191 0.000 0.842 43 D CB 0.185 40.867 40.800 -0.196 0.000 0.947 43 D HN 0.513 nan 8.370 nan 0.000 0.509 44 Q N 0.351 120.024 119.800 -0.212 0.000 2.387 44 Q HA 0.297 4.636 4.340 -0.001 0.000 0.273 44 Q C -0.496 175.471 176.000 -0.054 0.000 1.089 44 Q CA -0.967 54.759 55.803 -0.129 0.000 0.824 44 Q CB 2.099 30.747 28.738 -0.150 0.000 1.367 44 Q HN -0.012 nan 8.270 nan 0.000 0.443 45 E N 2.450 122.636 120.200 -0.024 0.000 2.452 45 E HA 0.059 4.409 4.350 -0.001 0.000 0.261 45 E C -2.201 174.421 176.600 0.036 0.000 0.987 45 E CA -1.224 55.176 56.400 0.001 0.000 0.926 45 E CB -0.153 29.547 29.700 -0.001 0.000 0.934 45 E HN 0.283 nan 8.360 nan 0.000 0.452 46 P HA 0.164 nan 4.420 nan 0.000 0.282 46 P C -0.449 176.857 177.300 0.010 0.000 1.262 46 P CA -0.203 62.919 63.100 0.038 0.000 0.773 46 P CB 0.567 32.306 31.700 0.064 0.000 0.879 47 K N 1.742 122.129 120.400 -0.022 0.000 2.350 47 K HA 0.374 4.693 4.320 -0.001 0.000 0.279 47 K C 1.195 177.756 176.600 -0.066 0.000 1.027 47 K CA 0.424 56.687 56.287 -0.041 0.000 0.969 47 K CB 0.081 32.557 32.500 -0.040 0.000 0.954 47 K HN 0.786 nan 8.250 nan 0.000 0.474 48 G N 2.383 111.140 108.800 -0.071 0.000 2.148 48 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 48 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 48 G C 0.742 175.534 174.900 -0.180 0.000 0.981 48 G CA 0.246 45.290 45.100 -0.094 0.000 0.670 48 G HN 0.663 nan 8.290 nan 0.000 0.528 49 I N -1.159 119.256 120.570 -0.259 0.000 2.315 49 I HA 0.136 4.306 4.170 -0.001 0.000 0.248 49 I C 1.037 176.630 176.117 -0.873 0.000 1.117 49 I CA 1.046 62.002 61.300 -0.574 0.000 1.404 49 I CB -0.143 37.452 38.000 -0.675 0.000 1.071 49 I HN 0.166 nan 8.210 nan 0.000 0.419 50 F N 0.815 120.662 119.950 -0.172 0.000 2.561 50 F HA 0.478 5.007 4.527 0.003 0.000 0.321 50 F C 0.084 175.837 175.800 -0.078 0.000 1.065 50 F CA -0.856 57.064 58.000 -0.133 0.000 0.934 50 F CB 1.537 40.439 39.000 -0.163 0.000 1.215 50 F HN -0.185 nan 8.300 nan 0.000 0.471 51 K N 1.315 121.796 120.400 0.135 0.000 2.495 51 K HA 0.839 5.159 4.320 -0.001 0.000 0.268 51 K C -1.984 174.663 176.600 0.079 0.000 1.008 51 K CA -0.927 55.407 56.287 0.078 0.000 0.882 51 K CB 3.081 35.602 32.500 0.036 0.000 1.443 51 K HN 0.720 nan 8.250 nan 0.000 0.447 52 I N 0.937 121.540 120.570 0.056 0.000 2.647 52 I HA 0.264 4.434 4.170 -0.001 0.000 0.295 52 I C -1.251 174.888 176.117 0.036 0.000 1.078 52 I CA -0.986 60.342 61.300 0.047 0.000 1.048 52 I CB 2.181 40.206 38.000 0.043 0.000 1.239 52 I HN 0.780 nan 8.210 nan 0.000 0.421 53 N N 5.640 124.358 118.700 0.031 0.000 2.420 53 N HA 0.017 4.757 4.740 -0.001 0.000 0.262 53 N C 0.650 176.174 175.510 0.022 0.000 1.144 53 N CA 0.035 53.100 53.050 0.024 0.000 0.952 53 N CB 1.156 39.655 38.487 0.021 0.000 1.081 53 N HN 0.758 nan 8.380 nan 0.000 0.480 54 E N 2.925 123.138 120.200 0.021 0.000 2.418 54 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 54 E C 0.236 176.846 176.600 0.016 0.000 1.026 54 E CA 0.784 57.196 56.400 0.020 0.000 0.862 54 E CB 0.136 29.849 29.700 0.020 0.000 0.799 54 E HN 0.509 nan 8.360 nan 0.000 0.518 55 N N 1.113 119.821 118.700 0.014 0.000 2.414 55 N HA -0.080 4.659 4.740 -0.001 0.000 0.189 55 N C 1.981 177.497 175.510 0.011 0.000 1.039 55 N CA 1.584 54.641 53.050 0.011 0.000 0.889 55 N CB -0.205 38.288 38.487 0.010 0.000 1.085 55 N HN 0.290 nan 8.380 nan 0.000 0.442 56 S N -0.171 115.536 115.700 0.012 0.000 2.489 56 S HA 0.141 4.610 4.470 -0.001 0.000 0.228 56 S C 1.521 176.128 174.600 0.012 0.000 0.995 56 S CA 0.882 59.088 58.200 0.011 0.000 0.934 56 S CB -0.204 63.003 63.200 0.012 0.000 0.771 56 S HN 0.475 nan 8.310 nan 0.000 0.522 57 G N 0.989 109.797 108.800 0.015 0.000 2.168 57 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 57 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 57 G C -0.290 174.620 174.900 0.017 0.000 0.997 57 G CA 0.338 45.447 45.100 0.015 0.000 0.708 57 G HN 0.657 nan 8.290 nan 0.000 0.520 58 E N -0.306 119.905 120.200 0.020 0.000 2.344 58 E HA 0.424 4.774 4.350 -0.001 0.000 0.270 58 E C 0.361 176.981 176.600 0.034 0.000 1.021 58 E CA -0.354 56.060 56.400 0.024 0.000 0.887 58 E CB 1.550 31.264 29.700 0.023 0.000 0.997 58 E HN 0.155 nan 8.360 nan 0.000 0.429 59 V N 2.725 122.663 119.914 0.040 0.000 2.472 59 V HA 0.332 4.452 4.120 -0.001 0.000 0.290 59 V C -0.075 176.074 176.094 0.092 0.000 1.037 59 V CA -0.520 61.817 62.300 0.061 0.000 0.908 59 V CB 1.815 33.662 31.823 0.039 0.000 0.985 59 V HN 0.592 nan 8.190 nan 0.000 0.454 60 S N 2.388 118.162 115.700 0.123 0.000 2.526 60 S HA 0.607 5.077 4.470 -0.001 0.000 0.293 60 S C -0.695 173.998 174.600 0.155 0.000 1.092 60 S CA -0.453 57.819 58.200 0.120 0.000 0.980 60 S CB 2.122 65.367 63.200 0.075 0.000 1.048 60 S HN 0.587 nan 8.310 nan 0.000 0.483 61 V N 3.007 122.998 119.914 0.128 0.000 2.617 61 V HA 0.521 4.641 4.120 -0.001 0.000 0.298 61 V C 1.161 177.212 176.094 -0.071 0.000 1.048 61 V CA 0.049 62.299 62.300 -0.084 0.000 0.964 61 V CB 1.659 33.467 31.823 -0.025 0.000 1.004 61 V HN 1.138 nan 8.190 nan 0.000 0.466 62 T N 2.099 116.483 114.554 -0.284 0.000 3.023 62 T HA 0.343 4.692 4.350 -0.001 0.000 0.253 62 T C 0.209 174.634 174.700 -0.458 0.000 1.038 62 T CA 0.198 62.176 62.100 -0.204 0.000 0.962 62 T CB -0.134 68.614 68.868 -0.200 0.000 1.018 62 T HN 0.788 nan 8.240 nan 0.000 0.521 63 K N -0.287 119.595 120.400 -0.863 0.000 2.617 63 K HA 0.739 5.058 4.320 -0.001 0.000 0.293 63 K C -1.377 174.476 176.600 -1.244 0.000 1.034 63 K CA -1.223 54.226 56.287 -1.396 0.000 0.884 63 K CB 1.006 33.108 32.500 -0.663 0.000 1.541 63 K HN -0.029 nan 8.250 nan 0.000 0.409 64 A N 1.494 123.747 122.820 -0.946 0.000 2.425 64 A HA 0.481 4.800 4.320 -0.001 0.000 0.249 64 A C -0.242 177.240 177.584 -0.169 0.000 1.084 64 A CA -0.508 51.380 52.037 -0.249 0.000 0.781 64 A CB -0.162 18.814 19.000 -0.041 0.000 1.019 64 A HN 0.529 nan 8.150 nan 0.000 0.490 65 L N 1.195 122.393 121.223 -0.042 0.000 2.334 65 L HA 0.502 4.841 4.340 -0.001 0.000 0.270 65 L C -0.422 176.471 176.870 0.038 0.000 1.018 65 L CA -0.866 53.979 54.840 0.007 0.000 0.811 65 L CB 1.621 43.734 42.059 0.089 0.000 1.271 65 L HN 0.690 nan 8.230 nan 0.000 0.443 66 D N 0.291 120.720 120.400 0.049 0.000 2.481 66 D HA 0.206 4.845 4.640 -0.001 0.000 0.246 66 D C 0.601 176.929 176.300 0.047 0.000 1.109 66 D CA -0.499 53.524 54.000 0.038 0.000 0.845 66 D CB 1.686 42.498 40.800 0.020 0.000 1.160 66 D HN 0.411 nan 8.370 nan 0.000 0.534 67 R N 2.713 123.240 120.500 0.045 0.000 2.120 67 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 67 R C 1.127 177.434 176.300 0.013 0.000 1.123 67 R CA 1.489 57.612 56.100 0.038 0.000 0.975 67 R CB 0.286 30.608 30.300 0.036 0.000 0.866 67 R HN 0.521 nan 8.270 nan 0.000 0.446 68 E N -0.390 119.816 120.200 0.011 0.000 2.152 68 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 68 E C 1.824 178.420 176.600 -0.007 0.000 0.983 68 E CA 0.931 57.331 56.400 0.001 0.000 0.818 68 E CB 0.019 29.721 29.700 0.002 0.000 0.758 68 E HN 0.446 nan 8.360 nan 0.000 0.467 69 A N 1.075 123.893 122.820 -0.002 0.000 1.826 69 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 69 A C 1.166 178.730 177.584 -0.033 0.000 1.212 69 A CA 0.829 52.861 52.037 -0.009 0.000 0.605 69 A CB 0.072 19.075 19.000 0.005 0.000 0.861 69 A HN 0.113 nan 8.150 nan 0.000 0.447 70 I N -0.289 120.256 120.570 -0.042 0.000 2.468 70 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 70 I C -2.184 173.851 176.117 -0.136 0.000 1.039 70 I CA -1.697 59.515 61.300 -0.147 0.000 1.074 70 I CB 2.955 40.786 38.000 -0.282 0.000 1.228 70 I HN 0.109 nan 8.210 nan 0.000 0.436 71 P HA 0.085 nan 4.420 nan 0.000 0.261 71 P C -0.236 177.027 177.300 -0.061 0.000 1.268 71 P CA 0.353 63.419 63.100 -0.057 0.000 0.833 71 P CB 0.370 32.046 31.700 -0.040 0.000 1.231 72 S N -1.664 113.919 115.700 -0.195 0.000 2.595 72 S HA 0.592 5.061 4.470 -0.001 0.000 0.270 72 S C -1.750 172.624 174.600 -0.378 0.000 1.145 72 S CA -0.764 57.354 58.200 -0.136 0.000 0.825 72 S CB 0.829 63.995 63.200 -0.056 0.000 1.107 72 S HN -0.107 nan 8.310 nan 0.000 0.461 73 Y N 0.208 120.496 120.300 -0.021 0.000 2.512 73 Y HA 0.706 5.254 4.550 -0.003 0.000 0.348 73 Y C -0.139 175.713 175.900 -0.080 0.000 0.990 73 Y CA -0.591 57.484 58.100 -0.042 0.000 1.033 73 Y CB 2.359 40.771 38.460 -0.081 0.000 1.259 73 Y HN 0.855 nan 8.280 nan 0.000 0.461 74 Q N 3.417 123.269 119.800 0.087 0.000 2.303 74 Q HA 0.610 4.950 4.340 -0.001 0.000 0.267 74 Q C -1.926 174.098 176.000 0.039 0.000 1.011 74 Q CA -0.343 55.480 55.803 0.033 0.000 0.740 74 Q CB 1.102 29.852 28.738 0.020 0.000 1.250 74 Q HN 0.732 nan 8.270 nan 0.000 0.458 75 L N 1.976 123.204 121.223 0.008 0.000 2.331 75 L HA 0.562 4.902 4.340 -0.001 0.000 0.268 75 L C -0.297 176.599 176.870 0.043 0.000 1.015 75 L CA -1.125 53.729 54.840 0.024 0.000 0.807 75 L CB 1.714 43.755 42.059 -0.031 0.000 1.293 75 L HN 0.601 nan 8.230 nan 0.000 0.451 76 Q N 0.468 120.323 119.800 0.091 0.000 2.312 76 Q HA 0.693 5.033 4.340 -0.001 0.000 0.263 76 Q C -1.330 174.714 176.000 0.074 0.000 0.995 76 Q CA -0.722 55.131 55.803 0.084 0.000 0.853 76 Q CB 2.641 31.447 28.738 0.113 0.000 1.300 76 Q HN 0.405 nan 8.270 nan 0.000 0.448 77 V N 2.493 122.430 119.914 0.038 0.000 2.604 77 V HA 0.666 4.785 4.120 -0.001 0.000 0.305 77 V C -1.328 174.776 176.094 0.017 0.000 1.043 77 V CA -0.157 62.161 62.300 0.030 0.000 0.888 77 V CB 1.725 33.558 31.823 0.016 0.000 0.995 77 V HN 1.082 nan 8.190 nan 0.000 0.429 78 E N 3.176 123.386 120.200 0.015 0.000 2.458 78 E HA 0.637 4.986 4.350 -0.001 0.000 0.278 78 E C -1.389 175.214 176.600 0.005 0.000 1.004 78 E CA -0.900 55.502 56.400 0.003 0.000 0.823 78 E CB 2.135 31.830 29.700 -0.010 0.000 1.396 78 E HN 0.654 nan 8.360 nan 0.000 0.463 79 T N -0.933 113.622 114.554 0.001 0.000 2.859 79 T HA 0.626 4.975 4.350 -0.001 0.000 0.281 79 T C 0.064 174.763 174.700 -0.001 0.000 1.005 79 T CA -0.453 61.648 62.100 0.002 0.000 1.025 79 T CB 1.389 70.258 68.868 0.001 0.000 0.977 79 T HN 0.647 nan 8.240 nan 0.000 0.458 80 T N -0.331 114.224 114.554 0.001 0.000 2.916 80 T HA 0.642 4.992 4.350 -0.001 0.000 0.292 80 T C -0.843 173.857 174.700 0.000 0.000 1.064 80 T CA -0.926 61.173 62.100 -0.002 0.000 1.011 80 T CB 1.266 70.134 68.868 -0.001 0.000 1.152 80 T HN 0.579 nan 8.240 nan 0.000 0.510 81 D N 0.373 120.772 120.400 -0.001 0.000 2.433 81 D HA 0.186 4.825 4.640 -0.001 0.000 0.255 81 D C 1.288 177.589 176.300 0.002 0.000 1.226 81 D CA -0.773 53.227 54.000 0.000 0.000 1.015 81 D CB 0.386 41.185 40.800 -0.001 0.000 1.091 81 D HN 0.710 nan 8.370 nan 0.000 0.527 82 E N -0.025 120.176 120.200 0.002 0.000 2.284 82 E HA -0.250 4.099 4.350 -0.001 0.000 0.200 82 E C 0.121 176.723 176.600 0.003 0.000 1.008 82 E CA 0.929 57.331 56.400 0.003 0.000 0.829 82 E CB 0.023 29.725 29.700 0.003 0.000 0.744 82 E HN 0.255 nan 8.360 nan 0.000 0.491 83 N N -0.693 118.008 118.700 0.002 0.000 2.251 83 N HA 0.081 4.820 4.740 -0.001 0.000 0.217 83 N C 0.784 176.295 175.510 0.000 0.000 1.124 83 N CA 0.751 53.802 53.050 0.001 0.000 0.843 83 N CB 0.782 39.269 38.487 -0.000 0.000 1.024 83 N HN 0.273 nan 8.380 nan 0.000 0.501 84 G N 1.081 109.881 108.800 0.001 0.000 2.196 84 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.268 84 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.268 84 G C 0.332 175.227 174.900 -0.007 0.000 0.975 84 G CA 0.679 45.779 45.100 0.000 0.000 0.648 84 G HN 0.467 nan 8.290 nan 0.000 0.538 85 K N 1.344 121.740 120.400 -0.008 0.000 2.368 85 K HA 0.369 4.689 4.320 -0.001 0.000 0.282 85 K C 0.430 177.022 176.600 -0.014 0.000 1.035 85 K CA 0.094 56.373 56.287 -0.012 0.000 0.973 85 K CB 0.180 32.675 32.500 -0.010 0.000 0.957 85 K HN 0.082 nan 8.250 nan 0.000 0.474 86 T N 5.400 119.941 114.554 -0.020 0.000 2.902 86 T HA 0.079 4.429 4.350 -0.001 0.000 0.301 86 T C 1.281 175.972 174.700 -0.015 0.000 1.012 86 T CA 0.001 62.089 62.100 -0.021 0.000 1.151 86 T CB 0.400 69.250 68.868 -0.030 0.000 0.946 86 T HN 0.519 nan 8.240 nan 0.000 0.542 87 I N 1.120 121.683 120.570 -0.011 0.000 3.196 87 I HA 0.160 4.329 4.170 -0.001 0.000 0.248 87 I C 0.931 177.043 176.117 -0.009 0.000 1.105 87 I CA 0.147 61.442 61.300 -0.008 0.000 1.482 87 I CB 0.200 38.197 38.000 -0.005 0.000 1.400 87 I HN 0.628 nan 8.210 nan 0.000 0.464 88 E N 1.472 121.668 120.200 -0.008 0.000 2.212 88 E HA 0.633 4.983 4.350 -0.001 0.000 0.268 88 E C -0.484 176.111 176.600 -0.008 0.000 0.902 88 E CA -0.803 55.593 56.400 -0.007 0.000 0.779 88 E CB 2.475 32.172 29.700 -0.004 0.000 1.172 88 E HN 0.294 nan 8.360 nan 0.000 0.409 89 G N 2.389 111.184 108.800 -0.009 0.000 2.428 89 G HA2 0.052 4.012 3.960 -0.001 0.000 0.681 89 G HA3 0.052 4.012 3.960 -0.001 0.000 0.681 89 G C -3.042 171.848 174.900 -0.016 0.000 1.340 89 G CA -0.898 44.195 45.100 -0.011 0.000 0.915 89 G HN 0.560 nan 8.290 nan 0.000 0.645 90 P HA 0.816 nan 4.420 nan 0.000 0.286 90 P C -0.492 176.807 177.300 -0.002 0.000 1.292 90 P CA -0.630 62.464 63.100 -0.009 0.000 0.842 90 P CB 1.983 33.678 31.700 -0.010 0.000 1.207 91 V N -3.088 116.828 119.914 0.004 0.000 2.971 91 V HA 0.462 4.581 4.120 -0.001 0.000 0.309 91 V C -0.733 175.365 176.094 0.007 0.000 1.130 91 V CA -1.010 61.292 62.300 0.004 0.000 0.964 91 V CB 1.805 33.628 31.823 0.001 0.000 1.029 91 V HN 0.347 nan 8.190 nan 0.000 0.427 92 D N 2.943 123.346 120.400 0.005 0.000 2.414 92 D HA 0.431 5.070 4.640 -0.001 0.000 0.242 92 D C -0.431 175.865 176.300 -0.006 0.000 1.129 92 D CA 0.267 54.269 54.000 0.005 0.000 0.885 92 D CB 1.871 42.673 40.800 0.003 0.000 1.198 92 D HN 0.639 nan 8.370 nan 0.000 0.437 93 L N 1.807 123.022 121.223 -0.014 0.000 2.316 93 L HA 0.324 4.664 4.340 -0.001 0.000 0.280 93 L C -0.607 176.232 176.870 -0.052 0.000 1.006 93 L CA -0.530 54.288 54.840 -0.038 0.000 0.836 93 L CB 1.187 43.213 42.059 -0.055 0.000 1.221 93 L HN 0.172 nan 8.230 nan 0.000 0.418 94 E N 5.272 125.448 120.200 -0.041 0.000 2.216 94 E HA 0.567 4.917 4.350 -0.001 0.000 0.279 94 E C -0.899 175.668 176.600 -0.054 0.000 0.997 94 E CA -0.079 56.300 56.400 -0.035 0.000 0.817 94 E CB 1.903 31.595 29.700 -0.014 0.000 1.096 94 E HN 0.568 nan 8.360 nan 0.000 0.393 95 I N 3.685 124.224 120.570 -0.052 0.000 2.418 95 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 95 I C -1.200 174.960 176.117 0.071 0.000 1.008 95 I CA -0.969 60.300 61.300 -0.052 0.000 1.104 95 I CB 1.165 39.003 38.000 -0.271 0.000 1.264 95 I HN 0.273 nan 8.210 nan 0.000 0.438 96 L N 8.311 129.573 121.223 0.065 0.000 2.296 96 L HA 0.516 4.855 4.340 -0.001 0.000 0.286 96 L C -0.605 176.331 176.870 0.110 0.000 1.023 96 L CA -0.377 54.508 54.840 0.075 0.000 0.812 96 L CB 1.653 43.736 42.059 0.041 0.000 1.223 96 L HN 0.292 nan 8.230 nan 0.000 0.421 97 V N 6.676 126.668 119.914 0.129 0.000 2.385 97 V HA 0.329 4.448 4.120 -0.001 0.000 0.269 97 V C 0.424 176.568 176.094 0.084 0.000 1.043 97 V CA -0.430 61.953 62.300 0.138 0.000 0.906 97 V CB 0.542 32.465 31.823 0.166 0.000 0.995 97 V HN 0.722 nan 8.190 nan 0.000 0.467 98 I N 0.555 121.169 120.570 0.074 0.000 2.664 98 I HA 0.634 4.803 4.170 -0.001 0.000 0.308 98 I C 0.409 176.554 176.117 0.046 0.000 0.984 98 I CA -0.629 60.702 61.300 0.051 0.000 1.213 98 I CB 0.860 38.886 38.000 0.044 0.000 1.379 98 I HN 0.344 nan 8.210 nan 0.000 0.501 99 D N 0.000 120.421 120.400 0.034 0.000 6.856 99 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 99 D CA 0.000 54.018 54.000 0.030 0.000 0.868 99 D CB 0.000 40.813 40.800 0.022 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683