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 1lpb_1_A DATA FIRST_RESID 6 DATA SEQUENCE GIIINLDEGE LcLNSAQcKS NccQHDTILS LSRcALKARE NSEcSAFTLY DATA SEQUENCE GVYYKcPcER GLTcEGDKSL VGSITNTNFG IcHNV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.897 174.900 -0.004 0.000 0.946 6 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 7 I N -0.321 120.247 120.570 -0.004 0.000 3.704 7 I HA -0.306 nan 4.170 nan 0.000 0.126 7 I C -1.479 174.638 176.117 -0.000 0.000 1.017 7 I CA 0.533 61.832 61.300 -0.001 0.000 2.740 7 I CB -0.071 37.928 38.000 -0.001 0.000 1.302 7 I HN 0.107 8.314 8.210 -0.005 0.000 0.342 8 I N 5.836 126.406 120.570 0.001 0.000 2.767 8 I HA 0.050 nan 4.170 nan 0.000 0.281 8 I C -2.009 174.110 176.117 0.003 0.000 1.532 8 I CA -0.773 60.528 61.300 0.002 0.000 1.103 8 I CB 1.143 39.143 38.000 0.001 0.000 1.466 8 I HN -0.461 7.749 8.210 0.001 0.000 0.421 9 I N 6.511 127.083 120.570 0.005 0.000 3.062 9 I HA 0.214 nan 4.170 nan 0.000 0.318 9 I C -0.207 175.914 176.117 0.007 0.000 1.026 9 I CA -0.908 60.396 61.300 0.007 0.000 1.096 9 I CB 1.400 39.404 38.000 0.007 0.000 1.348 9 I HN -0.022 8.190 8.210 0.004 0.000 0.543 10 N N 1.061 119.766 118.700 0.008 0.000 2.708 10 N HA -0.397 nan 4.740 nan 0.000 0.249 10 N C -0.677 174.837 175.510 0.007 0.000 1.097 10 N CA 1.182 54.236 53.050 0.008 0.000 0.710 10 N CB -0.770 37.721 38.487 0.006 0.000 1.032 10 N HN 0.293 8.679 8.380 0.011 0.000 0.551 11 L N -1.240 119.987 121.223 0.007 0.000 2.467 11 L HA -0.113 nan 4.340 nan 0.000 0.270 11 L C -0.452 176.422 176.870 0.006 0.000 1.205 11 L CA 1.300 56.144 54.840 0.006 0.000 0.828 11 L CB 0.747 42.810 42.059 0.006 0.000 1.101 11 L HN 0.025 8.230 8.230 0.009 0.030 0.479 12 D N 2.005 122.408 120.400 0.005 0.000 2.332 12 D HA 0.117 nan 4.640 nan 0.000 0.252 12 D C -0.457 175.847 176.300 0.005 0.000 1.050 12 D CA -1.057 52.946 54.000 0.005 0.000 0.970 12 D CB 1.622 42.424 40.800 0.004 0.000 1.141 12 D HN 0.245 8.969 8.370 0.005 -0.351 0.485 13 E N -0.896 119.306 120.200 0.005 0.000 2.413 13 E HA -0.364 nan 4.350 nan 0.000 0.263 13 E C 0.623 177.227 176.600 0.006 0.000 1.015 13 E CA 1.984 58.387 56.400 0.005 0.000 0.916 13 E CB -0.133 29.569 29.700 0.003 0.000 0.947 13 E HN 0.021 8.383 8.360 0.003 0.000 0.440 14 G N 4.533 113.338 108.800 0.008 0.000 2.225 14 G HA2 -0.541 nan 3.960 nan 0.000 0.254 14 G HA3 -0.541 nan 3.960 nan 0.000 0.254 14 G C -0.769 174.136 174.900 0.008 0.000 0.988 14 G CA 0.007 45.113 45.100 0.009 0.000 0.625 14 G HN 0.920 9.108 8.290 0.010 0.108 0.527 15 E N 0.961 121.165 120.200 0.006 0.000 2.313 15 E HA 0.133 nan 4.350 nan 0.000 0.276 15 E C -0.206 176.396 176.600 0.003 0.000 1.031 15 E CA -1.024 55.379 56.400 0.005 0.000 0.857 15 E CB 1.594 31.296 29.700 0.004 0.000 1.040 15 E HN -0.465 7.807 8.360 0.006 0.091 0.408 16 L N 2.661 123.884 121.223 0.001 0.000 2.483 16 L HA 0.071 nan 4.340 nan 0.000 0.275 16 L C -0.225 176.639 176.870 -0.010 0.000 1.220 16 L CA 1.197 56.034 54.840 -0.004 0.000 0.833 16 L CB 0.348 42.404 42.059 -0.005 0.000 1.102 16 L HN 0.098 8.329 8.230 0.002 0.000 0.490 17 c N -1.898 116.689 118.600 -0.021 0.000 3.288 17 c HA 0.558 nan 4.570 nan 0.000 0.318 17 c C -1.093 172.967 174.090 -0.049 0.000 1.356 17 c CA -1.860 54.453 56.329 -0.025 0.000 1.359 17 c CB 4.232 46.733 42.510 -0.015 0.000 1.688 17 c HN 0.622 8.835 8.230 -0.028 0.000 0.467 18 L N -2.413 118.783 121.223 -0.045 0.000 2.609 18 L HA 0.361 nan 4.340 nan 0.000 0.230 18 L C -0.110 176.721 176.870 -0.066 0.000 1.064 18 L CA 0.254 55.058 54.840 -0.061 0.000 0.873 18 L CB 0.872 42.907 42.059 -0.040 0.000 1.139 18 L HN 0.685 9.291 8.230 -0.030 -0.394 0.490 19 N N -2.212 116.465 118.700 -0.039 0.000 2.405 19 N HA 0.143 nan 4.740 nan 0.000 0.274 19 N C 0.117 175.633 175.510 0.011 0.000 1.170 19 N CA -0.080 52.955 53.050 -0.025 0.000 0.848 19 N CB 3.100 41.579 38.487 -0.015 0.000 1.629 19 N HN -0.635 7.955 8.380 -0.026 -0.226 0.481 20 S N 5.174 120.900 115.700 0.043 0.000 2.420 20 S HA -0.336 nan 4.470 nan 0.000 0.237 20 S C 1.641 176.286 174.600 0.075 0.000 1.023 20 S CA 3.695 61.952 58.200 0.095 0.000 0.991 20 S CB -0.076 63.243 63.200 0.199 0.000 0.792 20 S HN 0.556 8.883 8.310 0.029 0.000 0.488 21 A N 1.268 124.124 122.820 0.059 0.000 1.978 21 A HA -0.281 nan 4.320 nan 0.000 0.220 21 A C 1.471 179.075 177.584 0.034 0.000 1.170 21 A CA 2.669 54.736 52.037 0.049 0.000 0.636 21 A CB -0.699 18.324 19.000 0.039 0.000 0.810 21 A HN 0.099 8.647 8.150 0.052 -0.367 0.448 22 Q N -4.834 114.981 119.800 0.026 0.000 2.297 22 Q HA -0.129 nan 4.340 nan 0.000 0.204 22 Q C -0.136 175.876 176.000 0.018 0.000 0.962 22 Q CA 1.221 57.034 55.803 0.017 0.000 0.879 22 Q CB 0.528 29.272 28.738 0.009 0.000 0.947 22 Q HN -0.281 7.873 8.270 0.025 0.131 0.462 23 c N -0.811 117.805 118.600 0.026 0.000 2.369 23 c HA 0.162 nan 4.570 nan 0.000 0.358 23 c C 0.134 174.237 174.090 0.022 0.000 1.274 23 c CA -0.278 56.065 56.329 0.024 0.000 1.935 23 c CB -0.098 42.429 42.510 0.029 0.000 2.431 23 c HN -0.571 7.519 8.230 0.035 0.161 0.545 24 K N 4.039 124.447 120.400 0.015 0.000 2.020 24 K HA -0.341 nan 4.320 nan 0.000 0.212 24 K C 0.275 176.882 176.600 0.011 0.000 1.050 24 K CA 2.502 58.796 56.287 0.011 0.000 0.929 24 K CB 0.346 32.850 32.500 0.007 0.000 0.714 24 K HN 0.198 8.455 8.250 0.012 0.000 0.443 25 S N -1.439 114.267 115.700 0.009 0.000 2.455 25 S HA 0.003 nan 4.470 nan 0.000 0.278 25 S C -0.522 174.087 174.600 0.015 0.000 1.216 25 S CA -0.352 57.850 58.200 0.003 0.000 1.055 25 S CB 0.341 63.539 63.200 -0.004 0.000 0.939 25 S HN -0.283 8.032 8.310 0.009 0.000 0.494 26 N N 6.529 125.242 118.700 0.020 0.000 2.971 26 N HA -0.037 nan 4.740 nan 0.000 0.294 26 N C -1.799 173.750 175.510 0.066 0.000 1.210 26 N CA 0.734 53.817 53.050 0.055 0.000 1.157 26 N CB -0.682 37.848 38.487 0.071 0.000 1.450 26 N HN 0.472 8.858 8.380 0.011 0.000 0.527 27 c N 1.291 119.927 118.600 0.060 0.000 2.982 27 c HA 0.156 nan 4.570 nan 0.000 0.372 27 c C -2.198 171.955 174.090 0.105 0.000 1.061 27 c CA -0.553 55.819 56.329 0.071 0.000 1.309 27 c CB 0.617 43.076 42.510 -0.085 0.000 1.766 27 c HN 0.369 8.580 8.230 0.051 0.049 0.504 28 c N 9.120 127.816 118.600 0.161 0.000 2.347 28 c HA 0.584 nan 4.570 nan 0.000 0.353 28 c C -2.066 172.081 174.090 0.095 0.000 1.273 28 c CA -0.997 55.375 56.329 0.072 0.000 1.861 28 c CB 0.808 43.326 42.510 0.013 0.000 2.420 28 c HN 0.698 9.079 8.230 0.250 0.000 0.542 29 Q N 8.329 128.167 119.800 0.063 0.000 2.451 29 Q HA 0.846 nan 4.340 nan 0.000 0.281 29 Q C -2.637 173.443 176.000 0.133 0.000 1.099 29 Q CA -1.464 54.404 55.803 0.108 0.000 0.806 29 Q CB 4.721 33.525 28.738 0.109 0.000 1.419 29 Q HN 0.912 9.098 8.270 0.041 0.109 0.427 30 H N -0.726 118.320 119.070 -0.040 0.000 3.046 30 H HA 0.302 nan 4.556 nan 0.000 0.363 30 H C -1.558 173.821 175.328 0.084 0.000 1.203 30 H CA -1.565 54.476 56.048 -0.012 0.000 1.169 30 H CB 3.108 32.842 29.762 -0.047 0.000 1.851 30 H HN 0.454 8.913 8.280 0.298 0.000 0.546 31 D N 1.519 121.977 120.400 0.096 0.000 2.194 31 D HA -0.034 nan 4.640 nan 0.000 0.204 31 D C 0.339 176.710 176.300 0.118 0.000 0.964 31 D CA 2.133 56.197 54.000 0.106 0.000 0.846 31 D CB 0.569 41.403 40.800 0.056 0.000 0.962 31 D HN 0.400 8.836 8.370 0.111 0.000 0.490 32 T N -5.839 108.706 114.554 -0.016 0.000 2.864 32 T HA 0.276 nan 4.350 nan 0.000 0.289 32 T C 0.846 175.516 174.700 -0.050 0.000 1.082 32 T CA -2.095 60.004 62.100 -0.003 0.000 1.009 32 T CB 3.169 72.025 68.868 -0.020 0.000 1.234 32 T HN -0.594 7.596 8.240 -0.084 0.000 0.526 33 I N -0.094 120.516 120.570 0.066 0.000 2.179 33 I HA -0.125 nan 4.170 nan 0.000 0.242 33 I C -0.117 176.077 176.117 0.129 0.000 1.088 33 I CA 1.087 62.473 61.300 0.143 0.000 1.357 33 I CB -0.014 38.046 38.000 0.100 0.000 1.051 33 I HN 0.356 8.567 8.210 0.002 0.000 0.409 34 L N 2.492 123.758 121.223 0.071 0.000 2.512 34 L HA 0.138 nan 4.340 nan 0.000 0.247 34 L C -1.159 175.756 176.870 0.076 0.000 1.204 34 L CA -0.077 54.805 54.840 0.071 0.000 1.153 34 L CB -0.931 41.151 42.059 0.038 0.000 1.415 34 L HN -0.148 8.106 8.230 0.040 0.000 0.406 35 S N 1.289 117.069 115.700 0.134 0.000 2.556 35 S HA 0.061 nan 4.470 nan 0.000 0.280 35 S C -1.506 173.210 174.600 0.192 0.000 1.141 35 S CA -0.626 57.651 58.200 0.127 0.000 0.883 35 S CB 1.579 64.833 63.200 0.091 0.000 1.103 35 S HN -0.297 8.098 8.310 0.207 0.039 0.453 36 L N 2.325 123.612 121.223 0.107 0.000 2.485 36 L HA 0.035 nan 4.340 nan 0.000 0.275 36 L C -0.268 176.646 176.870 0.073 0.000 1.207 36 L CA 0.580 55.460 54.840 0.066 0.000 0.855 36 L CB 0.110 42.191 42.059 0.036 0.000 1.114 36 L HN 0.294 8.572 8.230 0.079 0.000 0.485 37 S N 0.961 116.656 115.700 -0.009 0.000 2.501 37 S HA 0.426 nan 4.470 nan 0.000 0.301 37 S C -1.431 173.160 174.600 -0.016 0.000 1.096 37 S CA -1.100 57.085 58.200 -0.026 0.000 1.063 37 S CB 2.366 65.432 63.200 -0.224 0.000 1.042 37 S HN 0.180 8.460 8.310 -0.049 0.000 0.494 38 R N 0.206 120.713 120.500 0.011 0.000 2.888 38 R HA 0.801 nan 4.340 nan 0.000 0.264 38 R C -0.405 175.904 176.300 0.015 0.000 1.045 38 R CA -2.031 54.075 56.100 0.010 0.000 0.962 38 R CB 4.331 34.640 30.300 0.016 0.000 1.210 38 R HN 0.358 8.648 8.270 0.032 0.000 0.479 39 c N -0.233 118.375 118.600 0.013 0.000 2.648 39 c HA 0.449 nan 4.570 nan 0.000 0.419 39 c C -0.720 173.379 174.090 0.015 0.000 1.352 39 c CA 0.930 57.269 56.329 0.017 0.000 1.816 39 c CB -2.087 40.431 42.510 0.013 0.000 2.598 39 c HN 0.379 8.615 8.230 0.009 0.000 0.598 40 A N 4.003 126.832 122.820 0.014 0.000 2.469 40 A HA 0.583 nan 4.320 nan 0.000 0.299 40 A C -2.305 175.273 177.584 -0.010 0.000 1.098 40 A CA -1.853 50.186 52.037 0.004 0.000 0.737 40 A CB 2.875 21.881 19.000 0.010 0.000 1.312 40 A HN 0.832 8.993 8.150 0.019 0.000 0.414 41 L N -0.705 120.508 121.223 -0.015 0.000 2.439 41 L HA -0.091 nan 4.340 nan 0.000 0.269 41 L C -0.596 176.248 176.870 -0.043 0.000 1.179 41 L CA 0.043 54.868 54.840 -0.024 0.000 0.828 41 L CB 0.477 42.524 42.059 -0.019 0.000 1.106 41 L HN 0.255 8.478 8.230 -0.011 0.000 0.467 42 K N -0.028 120.341 120.400 -0.052 0.000 2.319 42 K HA -0.020 nan 4.320 nan 0.000 0.265 42 K C -0.182 176.381 176.600 -0.063 0.000 1.000 42 K CA -0.339 55.903 56.287 -0.076 0.000 0.943 42 K CB 0.430 32.887 32.500 -0.071 0.000 0.950 42 K HN -0.121 8.104 8.250 -0.041 0.000 0.485 43 A N 2.574 125.350 122.820 -0.074 0.000 2.524 43 A HA -0.016 nan 4.320 nan 0.000 0.250 43 A C -0.782 176.774 177.584 -0.047 0.000 1.078 43 A CA 0.613 52.613 52.037 -0.061 0.000 0.761 43 A CB 0.709 19.667 19.000 -0.071 0.000 1.012 43 A HN 0.251 8.343 8.150 -0.097 0.000 0.500 44 R N 2.412 122.889 120.500 -0.037 0.000 2.652 44 R HA 0.248 nan 4.340 nan 0.000 0.271 44 R C -0.162 176.122 176.300 -0.026 0.000 1.129 44 R CA -0.938 55.147 56.100 -0.025 0.000 1.200 44 R CB 0.902 31.191 30.300 -0.018 0.000 1.146 44 R HN 0.053 8.300 8.270 -0.038 0.000 0.581 45 E N 0.122 120.315 120.200 -0.011 0.000 2.442 45 E HA -0.370 nan 4.350 nan 0.000 0.262 45 E C 0.045 176.645 176.600 -0.001 0.000 1.004 45 E CA 1.306 57.707 56.400 0.001 0.000 0.928 45 E CB 0.163 29.879 29.700 0.027 0.000 0.937 45 E HN 0.197 8.554 8.360 -0.005 0.000 0.446 46 N N 1.815 120.510 118.700 -0.009 0.000 2.909 46 N HA -0.422 nan 4.740 nan 0.000 0.242 46 N C -1.228 174.256 175.510 -0.043 0.000 0.975 46 N CA 1.489 54.536 53.050 -0.005 0.000 0.921 46 N CB -0.723 37.797 38.487 0.054 0.000 1.112 46 N HN 0.772 9.026 8.380 -0.023 0.113 0.581 47 S N -0.933 114.728 115.700 -0.065 0.000 2.739 47 S HA 0.288 nan 4.470 nan 0.000 0.306 47 S C -1.399 173.147 174.600 -0.090 0.000 1.115 47 S CA -1.065 57.096 58.200 -0.064 0.000 0.985 47 S CB 2.460 65.630 63.200 -0.050 0.000 1.133 47 S HN -0.643 7.561 8.310 -0.067 0.067 0.541 48 E N -0.692 119.453 120.200 -0.090 0.000 2.392 48 E HA 0.207 nan 4.350 nan 0.000 0.264 48 E C -0.390 176.146 176.600 -0.107 0.000 1.024 48 E CA 1.282 57.615 56.400 -0.112 0.000 0.903 48 E CB 0.427 30.035 29.700 -0.153 0.000 0.963 48 E HN 0.196 8.507 8.360 -0.081 0.000 0.432 49 c N -0.328 118.224 118.600 -0.080 0.000 3.321 49 c HA 0.713 nan 4.570 nan 0.000 0.363 49 c C -1.568 172.575 174.090 0.089 0.000 1.705 49 c CA -3.198 53.112 56.329 -0.030 0.000 1.298 49 c CB 3.657 46.152 42.510 -0.025 0.000 2.086 49 c HN 0.339 8.530 8.230 -0.064 0.000 0.438 50 S N -0.987 114.810 115.700 0.162 0.000 2.564 50 S HA 0.358 nan 4.470 nan 0.000 0.274 50 S C -1.347 173.423 174.600 0.284 0.000 1.124 50 S CA -1.726 56.693 58.200 0.364 0.000 0.869 50 S CB 2.310 65.847 63.200 0.563 0.000 1.105 50 S HN -0.130 8.221 8.310 0.068 0.000 0.472 51 A N 4.710 127.701 122.820 0.286 0.000 2.401 51 A HA 0.127 nan 4.320 nan 0.000 0.259 51 A C -0.929 176.864 177.584 0.348 0.000 1.103 51 A CA -0.148 52.039 52.037 0.250 0.000 0.789 51 A CB 0.720 19.825 19.000 0.174 0.000 1.035 51 A HN 0.185 8.509 8.150 0.290 0.000 0.491 52 F N 3.562 123.648 119.950 0.226 0.000 2.623 52 F HA -0.305 nan 4.527 nan 0.000 0.381 52 F C -0.630 175.284 175.800 0.191 0.000 1.081 52 F CA 0.808 58.979 58.000 0.285 0.000 1.293 52 F CB 0.738 39.829 39.000 0.151 0.000 1.006 52 F HN -0.006 8.548 8.300 0.422 0.000 0.578 53 T N 1.538 115.657 114.554 -0.725 0.000 2.888 53 T HA 0.267 nan 4.350 nan 0.000 0.288 53 T C -0.896 173.210 174.700 -0.990 0.000 1.063 53 T CA -2.189 59.425 62.100 -0.810 0.000 1.010 53 T CB 3.374 71.938 68.868 -0.507 0.000 1.214 53 T HN -0.196 7.784 8.240 -0.433 0.000 0.533 54 L N -4.625 116.184 121.223 -0.690 0.000 2.556 54 L HA 0.239 nan 4.340 nan 0.000 0.226 54 L C 0.302 176.927 176.870 -0.409 0.000 1.089 54 L CA 1.871 56.395 54.840 -0.528 0.000 0.864 54 L CB -0.850 40.915 42.059 -0.490 0.000 1.067 54 L HN 0.178 8.019 8.230 -0.649 0.000 0.477 55 Y N -0.572 119.553 120.300 -0.292 0.000 2.561 55 Y HA -0.075 nan 4.550 nan 0.000 0.291 55 Y C 1.609 177.358 175.900 -0.252 0.000 1.141 55 Y CA -0.385 57.574 58.100 -0.235 0.000 1.303 55 Y CB -0.537 37.795 38.460 -0.213 0.000 1.015 55 Y HN -0.264 7.744 8.280 -0.453 0.000 0.547 56 G N -2.800 105.890 108.800 -0.184 0.000 2.363 56 G HA2 -0.342 nan 3.960 nan 0.000 0.238 56 G HA3 -0.342 nan 3.960 nan 0.000 0.238 56 G C -1.690 173.086 174.900 -0.207 0.000 1.062 56 G CA 0.042 45.050 45.100 -0.155 0.000 0.629 56 G HN 0.385 8.446 8.290 -0.295 0.052 0.514 57 V N -4.749 114.988 119.914 -0.296 0.000 3.046 57 V HA 0.886 nan 4.120 nan 0.000 0.316 57 V C -2.105 173.730 176.094 -0.431 0.000 1.104 57 V CA -3.064 59.068 62.300 -0.280 0.000 1.006 57 V CB 2.862 34.472 31.823 -0.355 0.000 1.058 57 V HN -1.121 6.826 8.190 -0.251 0.092 0.440 58 Y N -2.855 117.403 120.300 -0.071 0.000 2.602 58 Y HA 0.485 nan 4.550 nan 0.000 0.342 58 Y C 0.004 175.889 175.900 -0.025 0.000 1.029 58 Y CA -1.798 56.307 58.100 0.010 0.000 1.080 58 Y CB 3.678 42.183 38.460 0.074 0.000 1.284 58 Y HN -0.017 8.350 8.280 0.145 0.000 0.485 59 Y N -0.499 120.051 120.300 0.417 0.000 2.509 59 Y HA -0.064 nan 4.550 nan 0.000 0.270 59 Y C -0.512 175.461 175.900 0.121 0.000 1.103 59 Y CA 1.979 60.234 58.100 0.259 0.000 1.278 59 Y CB 1.203 39.842 38.460 0.297 0.000 1.087 59 Y HN 0.615 9.258 8.280 0.605 0.000 0.542 60 K N -3.441 117.130 120.400 0.285 0.000 2.502 60 K HA 0.219 nan 4.320 nan 0.000 0.257 60 K C -2.037 174.604 176.600 0.068 0.000 0.938 60 K CA -1.650 54.673 56.287 0.061 0.000 0.819 60 K CB 4.630 37.035 32.500 -0.158 0.000 1.333 60 K HN -0.784 7.718 8.250 0.475 0.033 0.434 61 c N 1.310 119.861 118.600 -0.082 0.000 2.459 61 c HA 0.315 nan 4.570 nan 0.000 0.374 61 c C -0.705 173.218 174.090 -0.280 0.000 1.241 61 c CA -2.168 53.987 56.329 -0.289 0.000 2.352 61 c CB -0.356 42.037 42.510 -0.195 0.000 2.490 61 c HN 0.658 8.848 8.230 -0.066 0.000 0.583 62 P HA 0.044 nan 4.420 nan 0.000 0.272 62 P C -0.989 176.241 177.300 -0.115 0.000 1.240 62 P CA -0.496 62.487 63.100 -0.193 0.000 0.791 62 P CB 0.780 32.374 31.700 -0.178 0.000 0.978 63 c N -0.965 117.602 118.600 -0.055 0.000 2.639 63 c HA 0.163 nan 4.570 nan 0.000 0.360 63 c C 0.707 174.774 174.090 -0.038 0.000 1.351 63 c CA -0.063 56.239 56.329 -0.044 0.000 2.408 63 c CB -0.060 42.434 42.510 -0.027 0.000 2.517 63 c HN 0.350 8.564 8.230 -0.026 0.000 0.696 64 E N 0.753 120.935 120.200 -0.031 0.000 2.620 64 E HA 0.092 nan 4.350 nan 0.000 0.255 64 E C -0.289 176.302 176.600 -0.016 0.000 1.346 64 E CA -0.346 56.039 56.400 -0.024 0.000 1.013 64 E CB 1.076 30.764 29.700 -0.019 0.000 1.131 64 E HN 0.119 8.461 8.360 -0.030 0.000 0.608 65 R N -0.950 119.542 120.500 -0.014 0.000 2.623 65 R HA -0.149 nan 4.340 nan 0.000 0.271 65 R C 0.838 177.135 176.300 -0.005 0.000 1.043 65 R CA 1.343 57.437 56.100 -0.011 0.000 1.083 65 R CB -0.437 29.856 30.300 -0.011 0.000 0.974 65 R HN 0.388 8.649 8.270 -0.014 0.000 0.436 66 G N -0.172 108.626 108.800 -0.003 0.000 2.168 66 G HA2 -0.378 nan 3.960 nan 0.000 0.263 66 G HA3 -0.378 nan 3.960 nan 0.000 0.263 66 G C -1.249 173.658 174.900 0.011 0.000 0.977 66 G CA 0.418 45.520 45.100 0.003 0.000 0.659 66 G HN 0.408 8.693 8.290 -0.007 0.000 0.533 67 L N -0.867 120.362 121.223 0.009 0.000 2.334 67 L HA 0.576 nan 4.340 nan 0.000 0.273 67 L C -0.618 176.264 176.870 0.021 0.000 1.013 67 L CA -0.913 53.938 54.840 0.018 0.000 0.816 67 L CB 1.627 43.691 42.059 0.008 0.000 1.278 67 L HN -0.734 7.432 8.230 0.002 0.065 0.431 68 T N 5.805 120.381 114.554 0.037 0.000 2.797 68 T HA 0.287 nan 4.350 nan 0.000 0.279 68 T C -1.569 173.149 174.700 0.030 0.000 0.991 68 T CA -0.696 61.429 62.100 0.042 0.000 0.979 68 T CB 1.468 70.373 68.868 0.061 0.000 0.943 68 T HN 0.470 8.742 8.240 0.055 0.000 0.444 69 c N 7.930 126.548 118.600 0.030 0.000 2.252 69 c HA 0.281 nan 4.570 nan 0.000 0.342 69 c C -1.137 172.977 174.090 0.039 0.000 1.110 69 c CA -1.598 54.741 56.329 0.016 0.000 1.581 69 c CB -0.862 41.677 42.510 0.048 0.000 2.087 69 c HN 0.870 9.126 8.230 0.044 0.000 0.500 70 E N 7.824 128.038 120.200 0.023 0.000 2.229 70 E HA 0.197 nan 4.350 nan 0.000 0.283 70 E C -0.682 175.958 176.600 0.068 0.000 1.030 70 E CA -0.288 56.158 56.400 0.075 0.000 0.836 70 E CB 1.535 31.337 29.700 0.169 0.000 1.068 70 E HN 0.017 8.351 8.360 -0.044 0.000 0.401 71 G N 2.675 111.523 108.800 0.079 0.000 2.349 71 G HA2 -0.054 nan 3.960 nan 0.000 0.294 71 G HA3 -0.054 nan 3.960 nan 0.000 0.294 71 G C -2.406 172.536 174.900 0.070 0.000 1.380 71 G CA -0.330 44.820 45.100 0.082 0.000 0.811 71 G HN 0.007 8.343 8.290 0.078 0.000 0.519 72 D N 0.595 121.032 120.400 0.062 0.000 2.383 72 D HA -0.065 nan 4.640 nan 0.000 0.252 72 D C -0.496 175.824 176.300 0.033 0.000 1.166 72 D CA 0.960 54.985 54.000 0.042 0.000 0.879 72 D CB 0.755 41.573 40.800 0.031 0.000 1.164 72 D HN 0.080 8.492 8.370 0.069 0.000 0.462 73 K N 4.190 124.607 120.400 0.029 0.000 2.293 73 K HA 0.275 nan 4.320 nan 0.000 0.267 73 K C -1.169 175.435 176.600 0.007 0.000 1.010 73 K CA -0.716 55.584 56.287 0.022 0.000 0.875 73 K CB 1.099 33.620 32.500 0.036 0.000 1.106 73 K HN 0.130 8.399 8.250 0.031 0.000 0.450 74 S N 5.909 121.603 115.700 -0.009 0.000 2.689 74 S HA 0.364 nan 4.470 nan 0.000 0.306 74 S C -0.020 174.571 174.600 -0.015 0.000 1.104 74 S CA -1.901 56.291 58.200 -0.012 0.000 0.973 74 S CB 2.046 65.233 63.200 -0.022 0.000 1.121 74 S HN 0.806 9.475 8.310 -0.020 -0.371 0.523 75 L N 3.627 124.843 121.223 -0.012 0.000 2.109 75 L HA 0.032 nan 4.340 nan 0.000 0.207 75 L C 0.929 177.790 176.870 -0.014 0.000 1.086 75 L CA 3.008 57.840 54.840 -0.012 0.000 0.760 75 L CB -0.386 41.668 42.059 -0.008 0.000 0.910 75 L HN 0.477 8.701 8.230 -0.010 0.000 0.437 76 V N -0.741 119.163 119.914 -0.017 0.000 2.307 76 V HA -0.302 nan 4.120 nan 0.000 0.245 76 V C 1.976 178.053 176.094 -0.028 0.000 1.045 76 V CA 4.540 66.829 62.300 -0.018 0.000 1.024 76 V CB -1.017 30.792 31.823 -0.024 0.000 0.651 76 V HN -0.514 7.666 8.190 -0.017 0.000 0.449 77 G N -2.131 106.640 108.800 -0.047 0.000 2.475 77 G HA2 -0.414 nan 3.960 nan 0.000 0.220 77 G HA3 -0.414 nan 3.960 nan 0.000 0.220 77 G C 1.503 176.372 174.900 -0.051 0.000 1.125 77 G CA 2.556 47.608 45.100 -0.080 0.000 0.755 77 G HN 0.299 8.564 8.290 -0.042 0.000 0.565 78 S N 2.408 118.091 115.700 -0.028 0.000 2.345 78 S HA -0.110 nan 4.470 nan 0.000 0.219 78 S C 2.597 177.209 174.600 0.020 0.000 1.031 78 S CA 3.760 61.942 58.200 -0.029 0.000 0.984 78 S CB -0.107 63.064 63.200 -0.049 0.000 0.874 78 S HN -0.444 7.735 8.310 -0.027 0.116 0.451 79 I N -0.113 120.485 120.570 0.046 0.000 2.614 79 I HA -0.149 nan 4.170 nan 0.000 0.258 79 I C 0.828 177.087 176.117 0.236 0.000 1.189 79 I CA 1.691 63.082 61.300 0.151 0.000 1.462 79 I CB -0.504 37.548 38.000 0.087 0.000 1.092 79 I HN -0.571 7.648 8.210 0.014 0.000 0.442 80 T N -0.335 114.284 114.554 0.110 0.000 3.060 80 T HA -0.011 nan 4.350 nan 0.000 0.249 80 T C -0.229 174.518 174.700 0.077 0.000 1.079 80 T CA -0.441 61.690 62.100 0.051 0.000 1.013 80 T CB 0.170 69.019 68.868 -0.031 0.000 0.975 80 T HN -0.052 8.189 8.240 0.054 0.031 0.518 81 N N -0.017 118.773 118.700 0.150 0.000 2.756 81 N HA -0.366 nan 4.740 nan 0.000 0.248 81 N C -0.638 174.883 175.510 0.018 0.000 1.062 81 N CA 1.321 54.477 53.050 0.178 0.000 0.696 81 N CB -0.669 38.006 38.487 0.314 0.000 0.946 81 N HN -0.510 7.797 8.380 0.167 0.173 0.548 82 T N -2.204 112.193 114.554 -0.262 0.000 3.442 82 T HA 0.174 nan 4.350 nan 0.000 0.295 82 T C 0.112 174.335 174.700 -0.794 0.000 1.007 82 T CA -0.275 61.294 62.100 -0.885 0.000 0.962 82 T CB 0.887 69.371 68.868 -0.640 0.000 1.187 82 T HN 0.196 8.232 8.240 -0.162 0.106 0.490 83 N N 4.176 122.684 118.700 -0.319 0.000 3.178 83 N HA 0.170 nan 4.740 nan 0.000 0.300 83 N C -1.485 174.091 175.510 0.110 0.000 1.242 83 N CA -0.930 52.067 53.050 -0.088 0.000 1.192 83 N CB -0.690 37.804 38.487 0.012 0.000 1.463 83 N HN 0.170 8.447 8.380 -0.171 0.000 0.539 84 F N 1.180 121.171 119.950 0.069 0.000 2.410 84 F HA 0.123 nan 4.527 nan 0.000 0.334 84 F C -0.325 175.496 175.800 0.036 0.000 1.134 84 F CA -0.903 57.132 58.000 0.058 0.000 1.227 84 F CB 0.614 39.641 39.000 0.044 0.000 1.194 84 F HN -0.195 7.919 8.300 -0.208 0.062 0.571 85 G N -1.933 106.999 108.800 0.220 0.000 2.490 85 G HA2 0.461 nan 3.960 nan 0.000 0.308 85 G HA3 0.461 nan 3.960 nan 0.000 0.308 85 G C -2.830 172.067 174.900 -0.005 0.000 1.286 85 G CA 0.240 45.395 45.100 0.092 0.000 0.825 85 G HN -0.355 8.057 8.290 0.203 0.000 0.479 86 I N -1.511 118.995 120.570 -0.106 0.000 2.689 86 I HA 0.531 nan 4.170 nan 0.000 0.299 86 I C -0.900 174.988 176.117 -0.381 0.000 1.059 86 I CA -2.380 58.774 61.300 -0.243 0.000 1.055 86 I CB 4.662 42.460 38.000 -0.336 0.000 1.243 86 I HN 0.343 8.395 8.210 -0.099 0.098 0.425 87 c N 6.584 125.014 118.600 -0.284 0.000 2.619 87 c HA 0.055 nan 4.570 nan 0.000 0.389 87 c C -0.688 173.265 174.090 -0.228 0.000 1.314 87 c CA 0.329 56.539 56.329 -0.197 0.000 1.678 87 c CB -2.608 39.846 42.510 -0.093 0.000 2.398 87 c HN 0.529 8.635 8.230 -0.208 0.000 0.582 88 H N 5.371 124.449 119.070 0.014 0.000 2.622 88 H HA 0.228 nan 4.556 nan 0.000 0.363 88 H C -1.841 173.493 175.328 0.009 0.000 1.151 88 H CA -2.279 53.776 56.048 0.011 0.000 1.184 88 H CB 4.106 33.876 29.762 0.014 0.000 1.643 88 H HN 0.973 9.132 8.280 -0.016 0.112 0.531 89 N N 2.906 121.700 118.700 0.158 0.000 2.405 89 N HA -0.209 nan 4.740 nan 0.000 0.260 89 N C -0.720 174.826 175.510 0.061 0.000 1.152 89 N CA 1.008 54.103 53.050 0.076 0.000 0.948 89 N CB 0.125 38.640 38.487 0.047 0.000 1.111 89 N HN 0.358 8.843 8.380 0.175 0.000 0.485 90 V N 0.000 119.946 119.914 0.054 0.000 2.409 90 V HA 0.000 nan 4.120 nan 0.000 0.244 90 V CA 0.000 62.324 62.300 0.040 0.000 1.235 90 V CB 0.000 31.836 31.823 0.021 0.000 1.184 90 V HN 0.000 8.222 8.190 0.053 0.000 0.556