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 3kuy_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.542 176.600 -0.096 0.000 0.988 16 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 16 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 17 R N 2.188 122.616 120.500 -0.121 0.000 2.512 17 R HA 0.286 4.626 4.340 0.000 0.000 0.291 17 R C -1.151 174.981 176.300 -0.281 0.000 1.097 17 R CA -0.854 55.051 56.100 -0.326 0.000 0.940 17 R CB 1.166 31.261 30.300 -0.341 0.000 1.198 17 R HN 0.910 nan 8.270 nan 0.000 0.429 18 H N 1.416 120.488 119.070 0.003 0.000 3.207 18 H HA -0.166 4.390 4.556 0.000 0.000 0.291 18 H C -0.614 174.716 175.328 0.003 0.000 0.818 18 H CA 0.145 56.194 56.048 0.003 0.000 0.900 18 H CB -0.283 29.481 29.762 0.003 0.000 1.515 18 H HN 0.399 nan 8.280 nan 0.000 0.315 19 R N 3.248 123.803 120.500 0.091 0.000 2.196 19 R HA 0.126 4.466 4.340 0.000 0.000 0.340 19 R C 0.318 176.654 176.300 0.060 0.000 1.043 19 R CA -0.808 55.329 56.100 0.062 0.000 0.883 19 R CB 0.829 31.149 30.300 0.033 0.000 1.078 19 R HN 0.510 nan 8.270 nan 0.000 0.462 20 K N 2.413 122.845 120.400 0.053 0.000 2.561 20 K HA -0.036 4.284 4.320 0.000 0.000 0.280 20 K C -0.676 175.940 176.600 0.026 0.000 0.975 20 K CA 0.181 56.489 56.287 0.035 0.000 1.024 20 K CB 0.514 33.028 32.500 0.023 0.000 0.883 20 K HN 0.259 nan 8.250 nan 0.000 0.496 21 V N 6.316 126.242 119.914 0.020 0.000 2.521 21 V HA 0.097 4.217 4.120 0.000 0.000 0.286 21 V C 0.214 176.316 176.094 0.013 0.000 1.034 21 V CA -0.218 62.092 62.300 0.016 0.000 1.045 21 V CB 0.192 32.023 31.823 0.013 0.000 0.974 21 V HN 0.565 nan 8.190 nan 0.000 0.480 22 L N 7.935 129.166 121.223 0.013 0.000 2.264 22 L HA 0.665 5.005 4.340 0.000 0.000 0.289 22 L C 0.328 177.204 176.870 0.011 0.000 1.044 22 L CA -0.193 54.654 54.840 0.012 0.000 0.807 22 L CB 0.531 42.597 42.059 0.013 0.000 1.192 22 L HN 0.743 nan 8.230 nan 0.000 0.425 23 R N 1.060 121.566 120.500 0.010 0.000 2.668 23 R HA 0.401 4.741 4.340 0.000 0.000 0.272 23 R C -0.754 175.552 176.300 0.009 0.000 1.019 23 R CA -0.922 55.184 56.100 0.009 0.000 0.894 23 R CB 1.332 31.637 30.300 0.008 0.000 1.228 23 R HN 0.445 nan 8.270 nan 0.000 0.460 24 D N 0.273 120.679 120.400 0.010 0.000 3.059 24 D HA -0.166 4.474 4.640 0.000 0.000 0.220 24 D C 0.016 176.323 176.300 0.011 0.000 1.169 24 D CA 1.285 55.291 54.000 0.011 0.000 0.902 24 D CB -0.590 40.215 40.800 0.008 0.000 1.116 24 D HN 0.731 nan 8.370 nan 0.000 0.417 25 N N -0.149 118.558 118.700 0.012 0.000 2.573 25 N HA -0.114 4.626 4.740 0.000 0.000 0.187 25 N C 1.800 177.319 175.510 0.016 0.000 1.107 25 N CA 0.534 53.592 53.050 0.013 0.000 0.918 25 N CB -0.012 38.484 38.487 0.014 0.000 0.966 25 N HN 0.454 nan 8.380 nan 0.000 0.448 26 I N 1.481 122.062 120.570 0.019 0.000 2.567 26 I HA -0.191 3.979 4.170 0.000 0.000 0.257 26 I C 1.650 177.780 176.117 0.021 0.000 1.184 26 I CA 1.267 62.581 61.300 0.023 0.000 1.451 26 I CB 0.032 38.047 38.000 0.026 0.000 1.089 26 I HN -0.003 nan 8.210 nan 0.000 0.441 27 Q N -0.340 119.469 119.800 0.015 0.000 2.360 27 Q HA 0.231 4.571 4.340 0.000 0.000 0.202 27 Q C 1.812 177.814 176.000 0.004 0.000 0.915 27 Q CA 0.704 56.514 55.803 0.011 0.000 0.943 27 Q CB 0.308 29.050 28.738 0.007 0.000 1.064 27 Q HN 0.568 nan 8.270 nan 0.000 0.511 28 G N 0.049 108.853 108.800 0.007 0.000 3.042 28 G HA2 0.027 3.987 3.960 0.000 0.000 0.212 28 G HA3 0.027 3.987 3.960 0.000 0.000 0.212 28 G C 0.601 175.504 174.900 0.006 0.000 1.166 28 G CA -0.164 44.938 45.100 0.004 0.000 0.767 28 G HN 0.119 nan 8.290 nan 0.000 0.546 29 I N 3.581 124.159 120.570 0.012 0.000 2.278 29 I HA 0.138 4.308 4.170 0.000 0.000 0.300 29 I C 1.302 177.426 176.117 0.012 0.000 1.174 29 I CA -0.978 60.332 61.300 0.018 0.000 1.347 29 I CB -1.081 36.936 38.000 0.029 0.000 1.473 29 I HN 0.006 nan 8.210 nan 0.000 0.595 30 T N 1.381 115.932 114.554 -0.004 0.000 2.813 30 T HA 0.114 4.464 4.350 0.000 0.000 0.297 30 T C 1.322 175.989 174.700 -0.055 0.000 1.036 30 T CA -0.396 61.684 62.100 -0.034 0.000 1.044 30 T CB 1.520 70.366 68.868 -0.038 0.000 0.993 30 T HN 0.602 nan 8.240 nan 0.000 0.535 31 K N 1.039 121.347 120.400 -0.154 0.000 2.057 31 K HA -0.051 4.269 4.320 0.000 0.000 0.207 31 K C -0.836 175.655 176.600 -0.182 0.000 1.049 31 K CA 1.282 57.360 56.287 -0.348 0.000 0.931 31 K CB -1.247 30.904 32.500 -0.582 0.000 0.714 31 K HN 0.460 nan 8.250 nan 0.000 0.440 32 P HA -0.111 nan 4.420 nan 0.000 0.216 32 P C 0.994 178.293 177.300 -0.002 0.000 1.153 32 P CA 1.782 64.856 63.100 -0.044 0.000 0.848 32 P CB -0.081 31.595 31.700 -0.040 0.000 0.787 33 A N -0.626 122.193 122.820 -0.002 0.000 1.902 33 A HA -0.174 4.146 4.320 0.000 0.000 0.217 33 A C 2.167 179.775 177.584 0.040 0.000 1.181 33 A CA 1.532 53.578 52.037 0.015 0.000 0.623 33 A CB -1.661 17.346 19.000 0.010 0.000 0.818 33 A HN 0.140 nan 8.150 nan 0.000 0.443 34 I N -1.211 119.405 120.570 0.077 0.000 2.546 34 I HA -0.156 4.014 4.170 0.000 0.000 0.255 34 I C 2.596 178.804 176.117 0.152 0.000 1.163 34 I CA 1.184 62.565 61.300 0.134 0.000 1.457 34 I CB -0.227 37.934 38.000 0.268 0.000 1.092 34 I HN 0.356 nan 8.210 nan 0.000 0.434 35 R N 1.256 121.853 120.500 0.161 0.000 2.073 35 R HA -0.079 4.261 4.340 0.000 0.000 0.229 35 R C 2.427 178.766 176.300 0.066 0.000 1.120 35 R CA 1.055 57.239 56.100 0.140 0.000 0.967 35 R CB -0.035 30.340 30.300 0.126 0.000 0.862 35 R HN 0.233 nan 8.270 nan 0.000 0.436 36 R N 0.374 120.900 120.500 0.044 0.000 2.083 36 R HA -0.131 4.209 4.340 0.000 0.000 0.237 36 R C 2.418 178.729 176.300 0.017 0.000 1.137 36 R CA 1.725 57.839 56.100 0.024 0.000 0.951 36 R CB -0.473 29.837 30.300 0.016 0.000 0.851 36 R HN 0.250 nan 8.270 nan 0.000 0.434 37 L N 0.186 121.419 121.223 0.017 0.000 2.017 37 L HA -0.180 4.160 4.340 0.000 0.000 0.208 37 L C 2.767 179.636 176.870 -0.003 0.000 1.073 37 L CA 1.367 56.207 54.840 0.001 0.000 0.745 37 L CB -0.731 41.324 42.059 -0.007 0.000 0.894 37 L HN 0.227 nan 8.230 nan 0.000 0.432 38 A N 0.029 122.852 122.820 0.005 0.000 1.903 38 A HA -0.250 4.070 4.320 0.000 0.000 0.219 38 A C 2.423 180.007 177.584 -0.001 0.000 1.191 38 A CA 1.762 53.797 52.037 -0.003 0.000 0.638 38 A CB -0.494 18.507 19.000 0.002 0.000 0.823 38 A HN 0.282 nan 8.150 nan 0.000 0.451 39 R N -0.782 119.723 120.500 0.008 0.000 2.080 39 R HA -0.145 4.195 4.340 0.000 0.000 0.236 39 R C 2.353 178.653 176.300 0.000 0.000 1.137 39 R CA 1.742 57.845 56.100 0.006 0.000 0.943 39 R CB -0.897 29.409 30.300 0.011 0.000 0.846 39 R HN 0.705 nan 8.270 nan 0.000 0.431 40 R N 0.190 120.689 120.500 -0.001 0.000 2.103 40 R HA -0.116 4.224 4.340 0.000 0.000 0.242 40 R C 2.033 178.328 176.300 -0.009 0.000 1.142 40 R CA 1.908 58.005 56.100 -0.005 0.000 0.960 40 R CB -0.691 29.605 30.300 -0.006 0.000 0.858 40 R HN 0.352 nan 8.270 nan 0.000 0.439 41 G N -1.282 107.511 108.800 -0.013 0.000 2.776 41 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 41 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 41 G C 0.728 175.619 174.900 -0.014 0.000 1.145 41 G CA 0.403 45.492 45.100 -0.017 0.000 0.791 41 G HN 0.627 nan 8.290 nan 0.000 0.530 42 G N -1.247 107.548 108.800 -0.009 0.000 2.198 42 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 42 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 42 G C 0.056 174.951 174.900 -0.008 0.000 1.042 42 G CA 0.069 45.165 45.100 -0.008 0.000 0.791 42 G HN 0.678 nan 8.290 nan 0.000 0.502 43 V N 0.496 120.405 119.914 -0.009 0.000 2.383 43 V HA 0.385 4.505 4.120 0.000 0.000 0.275 43 V C 1.478 177.570 176.094 -0.004 0.000 1.036 43 V CA 0.420 62.713 62.300 -0.011 0.000 0.889 43 V CB 1.614 33.426 31.823 -0.018 0.000 0.985 43 V HN 0.402 nan 8.190 nan 0.000 0.459 44 K N 4.043 124.440 120.400 -0.004 0.000 2.128 44 K HA 0.198 4.518 4.320 0.000 0.000 0.202 44 K C 0.914 177.517 176.600 0.004 0.000 1.050 44 K CA 0.503 56.790 56.287 0.001 0.000 0.966 44 K CB 0.385 32.884 32.500 -0.001 0.000 0.759 44 K HN 0.528 nan 8.250 nan 0.000 0.454 45 R N 0.569 121.067 120.500 -0.002 0.000 2.628 45 R HA 0.443 4.783 4.340 0.000 0.000 0.288 45 R C -1.464 174.827 176.300 -0.015 0.000 0.980 45 R CA -0.485 55.615 56.100 -0.001 0.000 0.891 45 R CB 1.467 31.766 30.300 -0.002 0.000 1.188 45 R HN 0.025 nan 8.270 nan 0.000 0.450 46 I N 2.318 122.882 120.570 -0.011 0.000 2.439 46 I HA 0.177 4.347 4.170 0.000 0.000 0.285 46 I C 0.132 176.214 176.117 -0.058 0.000 1.021 46 I CA -0.637 60.629 61.300 -0.057 0.000 1.091 46 I CB 2.038 40.006 38.000 -0.053 0.000 1.242 46 I HN 0.551 nan 8.210 nan 0.000 0.439 47 S N 3.939 119.584 115.700 -0.092 0.000 2.568 47 S HA 0.137 4.607 4.470 0.000 0.000 0.282 47 S C 1.513 176.058 174.600 -0.091 0.000 1.338 47 S CA 0.283 58.442 58.200 -0.068 0.000 1.045 47 S CB 1.305 64.464 63.200 -0.068 0.000 0.873 47 S HN 0.851 nan 8.310 nan 0.000 0.516 48 G N 3.045 111.850 108.800 0.009 0.000 2.462 48 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 48 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 48 G C 1.129 176.071 174.900 0.070 0.000 1.121 48 G CA 0.788 45.950 45.100 0.104 0.000 0.758 48 G HN 0.731 nan 8.290 nan 0.000 0.559 49 L N 0.524 121.733 121.223 -0.024 0.000 2.492 49 L HA 0.123 4.463 4.340 0.000 0.000 0.223 49 L C 2.439 179.244 176.870 -0.109 0.000 1.132 49 L CA -0.320 54.502 54.840 -0.029 0.000 0.850 49 L CB -0.165 41.878 42.059 -0.026 0.000 0.966 49 L HN 0.067 nan 8.230 nan 0.000 0.454 50 I N -0.209 120.190 120.570 -0.284 0.000 2.208 50 I HA -0.321 3.849 4.170 0.000 0.000 0.245 50 I C 2.480 178.409 176.117 -0.314 0.000 1.097 50 I CA 2.008 63.087 61.300 -0.367 0.000 1.363 50 I CB -0.989 36.690 38.000 -0.535 0.000 1.051 50 I HN 0.263 nan 8.210 nan 0.000 0.413 51 Y N 1.026 121.324 120.300 -0.003 0.000 2.145 51 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 51 Y C 2.663 178.562 175.900 -0.001 0.000 1.145 51 Y CA 1.022 59.120 58.100 -0.003 0.000 1.148 51 Y CB -0.580 37.878 38.460 -0.003 0.000 0.981 51 Y HN 0.138 nan 8.280 nan 0.000 0.507 52 E N 0.392 120.665 120.200 0.121 0.000 2.072 52 E HA -0.202 4.148 4.350 0.000 0.000 0.191 52 E C 2.073 178.693 176.600 0.033 0.000 0.985 52 E CA 1.167 57.609 56.400 0.070 0.000 0.801 52 E CB -0.211 29.523 29.700 0.056 0.000 0.750 52 E HN 0.485 nan 8.360 nan 0.000 0.452 53 E N 0.283 120.486 120.200 0.005 0.000 2.058 53 E HA -0.128 4.222 4.350 0.000 0.000 0.194 53 E C 1.950 178.548 176.600 -0.004 0.000 0.997 53 E CA 1.843 58.238 56.400 -0.009 0.000 0.801 53 E CB -0.161 29.519 29.700 -0.034 0.000 0.746 53 E HN 0.089 nan 8.360 nan 0.000 0.450 54 T N 0.264 114.812 114.554 -0.010 0.000 2.821 54 T HA -0.070 4.280 4.350 0.000 0.000 0.267 54 T C 1.774 176.487 174.700 0.022 0.000 1.046 54 T CA 1.134 63.232 62.100 -0.003 0.000 1.139 54 T CB -0.159 68.703 68.868 -0.010 0.000 0.871 54 T HN 0.156 nan 8.240 nan 0.000 0.454 55 R N 0.509 121.033 120.500 0.040 0.000 2.083 55 R HA -0.061 4.279 4.340 0.000 0.000 0.237 55 R C 2.887 179.210 176.300 0.039 0.000 1.137 55 R CA 1.465 57.591 56.100 0.044 0.000 0.951 55 R CB -0.929 29.401 30.300 0.051 0.000 0.851 55 R HN 0.443 nan 8.270 nan 0.000 0.434 56 G N 0.672 109.491 108.800 0.033 0.000 2.491 56 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 56 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 56 G C 1.493 176.417 174.900 0.040 0.000 1.180 56 G CA 1.051 46.170 45.100 0.032 0.000 0.774 56 G HN 0.163 nan 8.290 nan 0.000 0.562 57 V N 0.662 120.596 119.914 0.034 0.000 2.343 57 V HA -0.133 3.987 4.120 0.000 0.000 0.247 57 V C 2.700 178.839 176.094 0.076 0.000 1.051 57 V CA 1.647 63.974 62.300 0.045 0.000 1.036 57 V CB -0.431 31.404 31.823 0.019 0.000 0.654 57 V HN 0.358 nan 8.190 nan 0.000 0.451 58 L N 0.617 121.873 121.223 0.055 0.000 2.012 58 L HA -0.198 4.142 4.340 0.000 0.000 0.210 58 L C 2.422 179.375 176.870 0.138 0.000 1.073 58 L CA 2.385 57.272 54.840 0.079 0.000 0.748 58 L CB -0.831 41.252 42.059 0.040 0.000 0.891 58 L HN 0.285 nan 8.230 nan 0.000 0.431 59 K N -1.274 119.181 120.400 0.091 0.000 2.057 59 K HA -0.138 4.182 4.320 0.000 0.000 0.207 59 K C 1.883 178.529 176.600 0.076 0.000 1.049 59 K CA 1.744 58.076 56.287 0.076 0.000 0.931 59 K CB -0.140 32.389 32.500 0.049 0.000 0.714 59 K HN 0.286 nan 8.250 nan 0.000 0.440 60 V N 0.848 120.811 119.914 0.082 0.000 2.427 60 V HA -0.195 3.925 4.120 0.000 0.000 0.248 60 V C 1.932 178.070 176.094 0.074 0.000 1.051 60 V CA 1.743 64.080 62.300 0.062 0.000 1.048 60 V CB -0.547 31.311 31.823 0.059 0.000 0.666 60 V HN 0.352 nan 8.190 nan 0.000 0.456 61 F N 0.271 120.220 119.950 -0.001 0.000 2.102 61 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 61 F C 2.061 177.860 175.800 -0.002 0.000 1.105 61 F CA 1.799 59.798 58.000 -0.002 0.000 1.239 61 F CB -0.207 38.791 39.000 -0.003 0.000 0.991 61 F HN 0.020 nan 8.300 nan 0.000 0.474 62 L N 0.155 121.465 121.223 0.145 0.000 2.017 62 L HA -0.228 4.112 4.340 0.000 0.000 0.208 62 L C 2.444 179.277 176.870 -0.061 0.000 1.073 62 L CA 1.782 56.646 54.840 0.040 0.000 0.745 62 L CB -0.766 41.360 42.059 0.112 0.000 0.894 62 L HN 0.168 nan 8.230 nan 0.000 0.432 63 E N -0.021 120.160 120.200 -0.032 0.000 2.086 63 E HA -0.278 4.072 4.350 0.000 0.000 0.205 63 E C 1.958 178.507 176.600 -0.084 0.000 1.027 63 E CA 1.781 58.156 56.400 -0.042 0.000 0.830 63 E CB -0.102 29.585 29.700 -0.022 0.000 0.751 63 E HN 0.457 nan 8.360 nan 0.000 0.456 64 N N -0.025 118.596 118.700 -0.131 0.000 2.120 64 N HA -0.122 4.619 4.740 0.000 0.000 0.188 64 N C 1.886 177.283 175.510 -0.187 0.000 1.024 64 N CA 0.966 53.923 53.050 -0.156 0.000 0.852 64 N CB -0.214 38.165 38.487 -0.180 0.000 1.003 64 N HN 0.037 nan 8.380 nan 0.000 0.424 65 V N 1.215 120.957 119.914 -0.286 0.000 2.453 65 V HA -0.083 4.037 4.120 0.000 0.000 0.247 65 V C 2.199 178.231 176.094 -0.104 0.000 1.048 65 V CA 0.933 63.092 62.300 -0.234 0.000 1.049 65 V CB -0.257 31.356 31.823 -0.350 0.000 0.672 65 V HN 0.143 nan 8.190 nan 0.000 0.457 66 I N -0.359 120.160 120.570 -0.085 0.000 2.286 66 I HA -0.160 4.010 4.170 0.000 0.000 0.245 66 I C 2.668 178.769 176.117 -0.028 0.000 1.104 66 I CA 1.332 62.610 61.300 -0.037 0.000 1.397 66 I CB -0.408 37.578 38.000 -0.024 0.000 1.072 66 I HN 0.170 nan 8.210 nan 0.000 0.417 67 R N 1.123 121.597 120.500 -0.044 0.000 2.115 67 R HA -0.269 4.071 4.340 0.000 0.000 0.239 67 R C 1.886 178.156 176.300 -0.050 0.000 1.133 67 R CA 2.622 58.695 56.100 -0.044 0.000 0.935 67 R CB -0.409 29.860 30.300 -0.052 0.000 0.853 67 R HN 0.269 nan 8.270 nan 0.000 0.433 68 D N -0.026 120.341 120.400 -0.056 0.000 2.123 68 D HA -0.152 4.488 4.640 0.000 0.000 0.196 68 D C 1.755 178.062 176.300 0.010 0.000 0.992 68 D CA 1.631 55.591 54.000 -0.067 0.000 0.833 68 D CB -0.381 40.408 40.800 -0.018 0.000 0.954 68 D HN 0.461 nan 8.370 nan 0.000 0.455 69 A N 0.475 123.346 122.820 0.086 0.000 1.858 69 A HA -0.159 4.161 4.320 0.000 0.000 0.216 69 A C 2.488 180.153 177.584 0.136 0.000 1.190 69 A CA 1.556 53.696 52.037 0.173 0.000 0.617 69 A CB -0.907 18.145 19.000 0.086 0.000 0.827 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N 0.260 120.207 119.914 0.056 0.000 2.568 70 V HA -0.233 3.887 4.120 0.000 0.000 0.253 70 V C 2.618 178.725 176.094 0.021 0.000 1.072 70 V CA 2.344 64.668 62.300 0.039 0.000 1.084 70 V CB -1.378 30.453 31.823 0.014 0.000 0.676 70 V HN 0.641 nan 8.190 nan 0.000 0.469 71 T N -1.102 113.429 114.554 -0.038 0.000 2.867 71 T HA -0.159 4.191 4.350 0.000 0.000 0.268 71 T C 1.701 176.340 174.700 -0.101 0.000 1.057 71 T CA 1.521 63.556 62.100 -0.108 0.000 1.136 71 T CB -0.329 68.412 68.868 -0.212 0.000 0.874 71 T HN 0.533 nan 8.240 nan 0.000 0.466 72 Y N 1.665 121.999 120.300 0.057 0.000 2.263 72 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 72 Y C 3.024 178.988 175.900 0.107 0.000 1.130 72 Y CA 0.924 59.071 58.100 0.079 0.000 1.179 72 Y CB -0.709 37.813 38.460 0.102 0.000 0.998 72 Y HN 0.165 nan 8.280 nan 0.000 0.532 73 T N -0.171 114.517 114.554 0.224 0.000 2.652 73 T HA -0.211 4.139 4.350 0.000 0.000 0.267 73 T C 1.560 176.331 174.700 0.119 0.000 1.039 73 T CA 1.791 63.980 62.100 0.150 0.000 1.153 73 T CB -0.341 68.586 68.868 0.099 0.000 0.863 73 T HN 0.393 nan 8.240 nan 0.000 0.428 74 E N -0.042 120.213 120.200 0.092 0.000 2.110 74 E HA -0.176 4.174 4.350 0.000 0.000 0.193 74 E C 2.106 178.745 176.600 0.064 0.000 0.988 74 E CA 1.069 57.503 56.400 0.057 0.000 0.804 74 E CB -0.206 29.512 29.700 0.031 0.000 0.745 74 E HN 0.633 nan 8.360 nan 0.000 0.458 75 H N 0.069 119.155 119.070 0.027 0.000 2.421 75 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 75 H C 1.746 177.102 175.328 0.047 0.000 1.087 75 H CA 1.469 57.535 56.048 0.030 0.000 1.330 75 H CB 0.106 29.888 29.762 0.033 0.000 1.388 75 H HN 0.152 nan 8.280 nan 0.000 0.526 76 A N 0.160 123.106 122.820 0.210 0.000 2.206 76 A HA 0.045 4.365 4.320 0.000 0.000 0.211 76 A C 0.774 178.392 177.584 0.057 0.000 1.158 76 A CA 0.645 52.770 52.037 0.146 0.000 0.761 76 A CB -0.159 18.935 19.000 0.157 0.000 0.801 76 A HN 0.558 nan 8.150 nan 0.000 0.473 77 K N -1.132 119.283 120.400 0.026 0.000 3.161 77 K HA -0.154 4.166 4.320 0.000 0.000 0.270 77 K C -0.238 176.375 176.600 0.022 0.000 1.115 77 K CA 0.742 57.032 56.287 0.005 0.000 0.789 77 K CB -1.208 31.282 32.500 -0.016 0.000 1.256 77 K HN 0.635 nan 8.250 nan 0.000 0.492 78 R N 0.013 120.535 120.500 0.037 0.000 2.873 78 R HA 0.353 4.693 4.340 0.000 0.000 0.264 78 R C 0.796 177.114 176.300 0.031 0.000 1.026 78 R CA -0.898 55.224 56.100 0.037 0.000 1.002 78 R CB 0.956 31.287 30.300 0.051 0.000 1.174 78 R HN -0.017 nan 8.270 nan 0.000 0.488 79 K N 0.097 120.513 120.400 0.026 0.000 2.354 79 K HA 0.117 4.437 4.320 0.000 0.000 0.194 79 K C -0.307 176.307 176.600 0.025 0.000 1.038 79 K CA 0.581 56.881 56.287 0.022 0.000 1.052 79 K CB 0.924 33.433 32.500 0.015 0.000 0.861 79 K HN 0.505 nan 8.250 nan 0.000 0.535 80 T N 1.585 116.157 114.554 0.030 0.000 2.756 80 T HA 0.242 4.592 4.350 0.000 0.000 0.290 80 T C -0.076 174.646 174.700 0.037 0.000 0.985 80 T CA -0.575 61.542 62.100 0.029 0.000 0.955 80 T CB 2.186 71.070 68.868 0.027 0.000 0.930 80 T HN -0.263 nan 8.240 nan 0.000 0.451 81 V N 5.133 125.066 119.914 0.033 0.000 2.479 81 V HA 0.231 4.351 4.120 0.000 0.000 0.281 81 V C 1.245 177.354 176.094 0.024 0.000 1.031 81 V CA -0.324 61.997 62.300 0.036 0.000 1.038 81 V CB -0.105 31.735 31.823 0.028 0.000 0.981 81 V HN 1.094 nan 8.190 nan 0.000 0.478 82 T N 2.417 116.986 114.554 0.026 0.000 2.927 82 T HA 0.608 4.959 4.350 0.000 0.000 0.281 82 T C 1.290 175.974 174.700 -0.027 0.000 0.998 82 T CA -0.124 61.980 62.100 0.007 0.000 1.019 82 T CB 1.805 70.679 68.868 0.011 0.000 1.061 82 T HN 0.651 nan 8.240 nan 0.000 0.518 83 A N 1.109 123.909 122.820 -0.032 0.000 1.933 83 A HA -0.038 4.282 4.320 0.000 0.000 0.218 83 A C 2.318 179.817 177.584 -0.142 0.000 1.175 83 A CA 1.286 53.284 52.037 -0.064 0.000 0.628 83 A CB -0.897 18.118 19.000 0.026 0.000 0.814 83 A HN 0.746 nan 8.150 nan 0.000 0.444 84 M N 0.234 119.727 119.600 -0.178 0.000 2.117 84 M HA -0.130 4.350 4.480 0.000 0.000 0.262 84 M C 1.518 177.528 176.300 -0.485 0.000 1.065 84 M CA 1.419 56.459 55.300 -0.434 0.000 1.114 84 M CB -1.557 30.833 32.600 -0.351 0.000 1.361 84 M HN 0.384 nan 8.290 nan 0.000 0.408 85 D N 0.016 120.331 120.400 -0.142 0.000 2.116 85 D HA -0.134 4.506 4.640 0.000 0.000 0.193 85 D C 2.229 178.531 176.300 0.003 0.000 0.998 85 D CA 1.313 55.326 54.000 0.023 0.000 0.836 85 D CB -0.385 40.486 40.800 0.118 0.000 0.951 85 D HN 0.199 nan 8.370 nan 0.000 0.449 86 V N 0.845 120.725 119.914 -0.057 0.000 2.307 86 V HA -0.196 3.924 4.120 0.000 0.000 0.245 86 V C 2.740 178.779 176.094 -0.091 0.000 1.045 86 V CA 1.001 63.265 62.300 -0.060 0.000 1.024 86 V CB -0.549 31.210 31.823 -0.106 0.000 0.651 86 V HN 0.044 nan 8.190 nan 0.000 0.449 87 V N -0.808 118.996 119.914 -0.184 0.000 2.332 87 V HA -0.315 3.805 4.120 0.000 0.000 0.248 87 V C 2.185 178.203 176.094 -0.127 0.000 1.055 87 V CA 2.227 64.423 62.300 -0.174 0.000 1.038 87 V CB -0.872 30.809 31.823 -0.237 0.000 0.651 87 V HN 0.571 nan 8.190 nan 0.000 0.450 88 Y N 0.081 120.302 120.300 -0.131 0.000 2.293 88 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 88 Y C 2.509 178.379 175.900 -0.050 0.000 1.137 88 Y CA 0.702 58.662 58.100 -0.234 0.000 1.202 88 Y CB -0.348 37.677 38.460 -0.725 0.000 0.990 88 Y HN 0.253 nan 8.280 nan 0.000 0.537 89 A N 0.214 123.147 122.820 0.190 0.000 1.897 89 A HA -0.102 4.218 4.320 0.000 0.000 0.215 89 A C 2.129 179.775 177.584 0.103 0.000 1.181 89 A CA 1.064 53.240 52.037 0.232 0.000 0.620 89 A CB -0.923 18.176 19.000 0.165 0.000 0.821 89 A HN 0.443 nan 8.150 nan 0.000 0.443 90 L N -0.588 120.666 121.223 0.052 0.000 2.083 90 L HA -0.197 4.143 4.340 0.000 0.000 0.209 90 L C 2.620 179.525 176.870 0.058 0.000 1.083 90 L CA 1.813 56.675 54.840 0.035 0.000 0.752 90 L CB -0.376 41.701 42.059 0.031 0.000 0.899 90 L HN 0.419 nan 8.230 nan 0.000 0.433 91 K N 0.103 120.553 120.400 0.082 0.000 2.063 91 K HA -0.197 4.123 4.320 0.000 0.000 0.208 91 K C 2.322 178.969 176.600 0.080 0.000 1.048 91 K CA 1.314 57.654 56.287 0.089 0.000 0.928 91 K CB 0.002 32.573 32.500 0.118 0.000 0.713 91 K HN 0.183 nan 8.250 nan 0.000 0.442 92 R N 0.305 120.865 120.500 0.100 0.000 2.105 92 R HA -0.164 4.176 4.340 0.000 0.000 0.239 92 R C 1.765 178.092 176.300 0.045 0.000 1.135 92 R CA 1.656 57.807 56.100 0.084 0.000 0.967 92 R CB -0.097 30.273 30.300 0.116 0.000 0.861 92 R HN 0.340 nan 8.270 nan 0.000 0.442 93 Q N -0.903 118.916 119.800 0.031 0.000 2.280 93 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 93 Q C 0.339 176.355 176.000 0.027 0.000 0.903 93 Q CA 0.299 56.108 55.803 0.010 0.000 0.948 93 Q CB 1.077 29.795 28.738 -0.033 0.000 1.058 93 Q HN 0.500 nan 8.270 nan 0.000 0.493 94 G N 1.881 110.702 108.800 0.035 0.000 2.273 94 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 94 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 94 G C 0.019 174.944 174.900 0.041 0.000 1.047 94 G CA -0.029 45.092 45.100 0.035 0.000 0.869 94 G HN 0.209 nan 8.290 nan 0.000 0.502 95 R N 0.393 120.924 120.500 0.051 0.000 2.772 95 R HA 0.180 4.520 4.340 0.000 0.000 0.358 95 R C 0.414 176.742 176.300 0.047 0.000 1.143 95 R CA -0.091 56.049 56.100 0.066 0.000 1.153 95 R CB -0.310 30.073 30.300 0.139 0.000 1.329 95 R HN 0.304 nan 8.270 nan 0.000 0.615 96 T N 1.830 116.398 114.554 0.024 0.000 2.891 96 T HA -0.003 4.347 4.350 0.000 0.000 0.296 96 T C 0.263 174.962 174.700 -0.003 0.000 1.025 96 T CA 0.414 62.529 62.100 0.025 0.000 1.149 96 T CB 0.548 69.419 68.868 0.006 0.000 1.007 96 T HN 0.132 nan 8.240 nan 0.000 0.528 97 L N 4.201 125.469 121.223 0.074 0.000 2.362 97 L HA 0.546 4.886 4.340 0.000 0.000 0.275 97 L C -1.459 175.600 176.870 0.316 0.000 0.998 97 L CA -0.791 54.122 54.840 0.121 0.000 0.820 97 L CB 1.076 43.202 42.059 0.111 0.000 1.270 97 L HN 0.473 nan 8.230 nan 0.000 0.415 98 Y N 3.605 123.970 120.300 0.108 0.000 2.361 98 Y HA 0.668 5.218 4.550 0.001 0.000 0.332 98 Y C 1.161 177.131 175.900 0.116 0.000 1.101 98 Y CA -0.931 57.221 58.100 0.087 0.000 1.137 98 Y CB 1.925 40.413 38.460 0.047 0.000 1.207 98 Y HN 0.745 nan 8.280 nan 0.000 0.463 99 G N 1.202 110.109 108.800 0.177 0.000 2.336 99 G HA2 -0.226 3.734 3.960 0.000 0.000 0.194 99 G HA3 -0.226 3.734 3.960 0.000 0.000 0.194 99 G C 0.034 174.750 174.900 -0.307 0.000 0.999 99 G CA -0.390 44.662 45.100 -0.080 0.000 0.669 99 G HN 0.441 nan 8.290 nan 0.000 0.482 100 F N 1.270 121.221 119.950 0.002 0.000 2.805 100 F HA 0.523 5.050 4.527 -0.000 0.000 0.317 100 F C 1.643 177.408 175.800 -0.058 0.000 1.146 100 F CA 0.450 58.435 58.000 -0.025 0.000 1.265 100 F CB 1.340 40.325 39.000 -0.024 0.000 0.992 100 F HN 0.754 nan 8.300 nan 0.000 0.511 101 G N -0.107 108.720 108.800 0.046 0.000 2.179 101 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 101 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 101 G C 0.693 175.578 174.900 -0.026 0.000 0.990 101 G CA -0.321 44.775 45.100 -0.008 0.000 0.646 101 G HN 0.750 nan 8.290 nan 0.000 0.517 102 G N 0.000 108.810 108.800 0.017 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 45.117 45.100 0.028 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925