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 1vov_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.300 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.001 0.000 0.000 16 P CB 0.000 31.701 31.700 0.001 0.000 0.000 17 S N -1.293 114.407 115.700 0.001 0.000 3.423 17 S HA -0.059 4.411 4.470 -0.000 0.000 0.847 17 S C -0.095 174.506 174.600 0.002 0.000 1.172 17 S CA 1.155 59.356 58.200 0.001 0.000 0.998 17 S CB -0.246 62.954 63.200 0.000 0.000 0.656 17 S HN 0.922 nan 8.310 nan 0.000 0.293 18 R N 1.529 122.030 120.500 0.002 0.000 3.404 18 R HA 0.674 5.014 4.340 -0.000 0.000 0.243 18 R C -0.137 176.164 176.300 0.002 0.000 1.474 18 R CA -0.646 55.456 56.100 0.003 0.000 1.018 18 R CB 0.703 31.007 30.300 0.006 0.000 1.568 18 R HN 0.706 nan 8.270 nan 0.000 0.498 19 K N -0.426 119.976 120.400 0.003 0.000 2.092 19 K HA 0.622 4.942 4.320 -0.000 0.000 0.256 19 K C -0.844 175.758 176.600 0.003 0.000 1.041 19 K CA -0.444 55.843 56.287 0.001 0.000 1.070 19 K CB 1.264 33.763 32.500 -0.002 0.000 1.707 19 K HN 0.535 nan 8.250 nan 0.000 0.750 20 A N 1.240 124.060 122.820 0.000 0.000 2.429 20 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 20 A C -0.545 177.050 177.584 0.018 0.000 1.088 20 A CA 0.147 52.186 52.037 0.003 0.000 0.784 20 A CB 0.086 19.080 19.000 -0.010 0.000 1.038 20 A HN 0.478 nan 8.150 nan 0.000 0.501 21 K N 0.789 121.204 120.400 0.026 0.000 2.351 21 K HA 0.370 4.690 4.320 -0.000 0.000 0.287 21 K C -1.074 175.570 176.600 0.075 0.000 1.068 21 K CA 0.528 56.840 56.287 0.042 0.000 0.998 21 K CB -0.358 32.166 32.500 0.040 0.000 0.968 21 K HN 0.354 nan 8.250 nan 0.000 0.464 22 V N 5.190 125.157 119.914 0.089 0.000 2.656 22 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 22 V C 0.313 176.477 176.094 0.117 0.000 1.051 22 V CA -0.718 61.678 62.300 0.160 0.000 0.893 22 V CB 1.675 33.598 31.823 0.166 0.000 0.999 22 V HN 0.922 nan 8.190 nan 0.000 0.426 23 K N 3.009 123.475 120.400 0.111 0.000 2.475 23 K HA 0.699 5.019 4.320 -0.000 0.000 0.304 23 K C -0.877 175.661 176.600 -0.103 0.000 2.145 23 K CA 0.349 56.641 56.287 0.009 0.000 1.121 23 K CB 0.926 33.440 32.500 0.023 0.000 3.238 23 K HN 0.737 nan 8.250 nan 0.000 0.873 24 A N 1.746 124.537 122.820 -0.049 0.000 3.422 24 A HA 0.348 4.668 4.320 -0.000 0.000 0.271 24 A C -0.032 177.582 177.584 0.050 0.000 1.104 24 A CA -0.401 51.612 52.037 -0.039 0.000 0.899 24 A CB 0.486 19.489 19.000 0.006 0.000 1.309 24 A HN 0.462 nan 8.150 nan 0.000 0.580 25 T N 1.206 115.809 114.554 0.081 0.000 2.542 25 T HA -0.021 4.329 4.350 -0.000 0.000 0.257 25 T C 1.303 176.052 174.700 0.082 0.000 1.111 25 T CA 0.982 63.142 62.100 0.100 0.000 1.203 25 T CB -0.252 68.707 68.868 0.152 0.000 0.866 25 T HN 0.381 nan 8.240 nan 0.000 0.399 26 L N 0.219 121.528 121.223 0.144 0.000 2.425 26 L HA 0.401 4.741 4.340 -0.000 0.000 0.225 26 L C 1.831 178.520 176.870 -0.301 0.000 1.222 26 L CA 0.970 55.819 54.840 0.015 0.000 0.832 26 L CB -0.568 41.570 42.059 0.132 0.000 1.238 26 L HN 0.642 nan 8.230 nan 0.000 0.533 27 G N -1.379 106.992 108.800 -0.714 0.000 3.912 27 G HA2 0.066 4.026 3.960 -0.000 0.000 0.203 27 G HA3 0.066 4.026 3.960 -0.000 0.000 0.203 27 G C 0.710 175.029 174.900 -0.969 0.000 1.112 27 G CA -0.142 44.289 45.100 -1.114 0.000 0.871 27 G HN 0.532 nan 8.290 nan 0.000 0.549 28 E N 0.640 120.434 120.200 -0.676 0.000 2.265 28 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 28 E C 1.154 177.600 176.600 -0.257 0.000 0.996 28 E CA 0.549 56.753 56.400 -0.327 0.000 0.832 28 E CB -0.273 29.339 29.700 -0.146 0.000 0.756 28 E HN 0.681 nan 8.360 nan 0.000 0.491 29 F N 0.360 120.299 119.950 -0.020 0.000 2.112 29 F HA 0.532 5.059 4.527 -0.000 0.000 0.268 29 F C 0.130 175.913 175.800 -0.028 0.000 1.100 29 F CA -1.296 56.690 58.000 -0.024 0.000 1.170 29 F CB -0.063 38.917 39.000 -0.034 0.000 1.714 29 F HN -0.213 nan 8.300 nan 0.000 0.525 30 D N -1.723 118.920 120.400 0.405 0.000 2.746 30 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 30 D C -0.981 175.400 176.300 0.136 0.000 1.242 30 D CA -0.472 53.665 54.000 0.229 0.000 0.790 30 D CB 0.775 41.644 40.800 0.115 0.000 1.744 30 D HN 0.625 nan 8.370 nan 0.000 0.520 31 L N 3.105 124.386 121.223 0.096 0.000 2.933 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.258 31 L C 1.442 178.343 176.870 0.050 0.000 1.253 31 L CA 0.384 55.240 54.840 0.027 0.000 1.096 31 L CB -0.413 41.655 42.059 0.014 0.000 1.432 31 L HN 0.367 nan 8.230 nan 0.000 0.418 32 R N -1.195 119.353 120.500 0.080 0.000 2.834 32 R HA 0.052 4.392 4.340 -0.000 0.000 0.129 32 R C 0.032 176.466 176.300 0.223 0.000 0.870 32 R CA -0.197 55.989 56.100 0.144 0.000 1.989 32 R CB 0.182 30.545 30.300 0.105 0.000 1.647 32 R HN 0.143 nan 8.270 nan 0.000 0.512 33 D N 0.053 120.543 120.400 0.151 0.000 2.417 33 D HA 0.016 4.656 4.640 -0.000 0.000 0.250 33 D C 0.130 176.533 176.300 0.172 0.000 1.166 33 D CA 0.466 54.566 54.000 0.166 0.000 0.881 33 D CB 0.531 41.394 40.800 0.105 0.000 1.164 33 D HN 0.185 nan 8.370 nan 0.000 0.467 34 Y N 2.442 122.759 120.300 0.028 0.000 2.479 34 Y HA 0.138 4.688 4.550 0.000 0.000 0.283 34 Y C 2.201 178.117 175.900 0.027 0.000 1.109 34 Y CA -0.056 58.059 58.100 0.025 0.000 1.239 34 Y CB 0.109 38.581 38.460 0.019 0.000 1.108 34 Y HN 0.361 nan 8.280 nan 0.000 0.548 35 R N 1.229 121.830 120.500 0.170 0.000 2.139 35 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 35 R C -0.347 175.994 176.300 0.068 0.000 1.145 35 R CA 1.458 57.619 56.100 0.102 0.000 0.976 35 R CB -0.801 29.546 30.300 0.078 0.000 0.866 35 R HN 0.489 nan 8.270 nan 0.000 0.449 36 N N -0.223 118.513 118.700 0.059 0.000 2.644 36 N HA 0.121 4.861 4.740 -0.000 0.000 0.313 36 N C -1.121 174.407 175.510 0.030 0.000 1.863 36 N CA -0.397 52.680 53.050 0.046 0.000 0.918 36 N CB 1.645 40.165 38.487 0.055 0.000 1.320 36 N HN -0.197 nan 8.380 nan 0.000 0.490 37 V N 1.000 120.903 119.914 -0.018 0.000 2.788 37 V HA -0.031 4.089 4.120 -0.000 0.000 0.307 37 V C 0.919 176.992 176.094 -0.035 0.000 1.069 37 V CA 1.079 63.328 62.300 -0.086 0.000 1.173 37 V CB 1.312 33.023 31.823 -0.186 0.000 0.925 37 V HN 0.541 nan 8.190 nan 0.000 0.492 38 E N 2.857 123.031 120.200 -0.042 0.000 3.875 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.239 38 E C 1.512 178.100 176.600 -0.021 0.000 1.293 38 E CA 0.731 57.130 56.400 -0.001 0.000 1.646 38 E CB 0.081 29.828 29.700 0.078 0.000 1.954 38 E HN 0.316 nan 8.360 nan 0.000 0.686 39 V N 2.936 122.788 119.914 -0.104 0.000 2.453 39 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 39 V C 2.363 178.432 176.094 -0.042 0.000 1.068 39 V CA 1.852 64.112 62.300 -0.068 0.000 1.070 39 V CB -0.537 30.955 31.823 -0.551 0.000 0.664 39 V HN 0.297 nan 8.190 nan 0.000 0.461 40 L N -0.548 120.608 121.223 -0.112 0.000 2.353 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 40 L C 2.404 179.237 176.870 -0.063 0.000 1.133 40 L CA 2.061 56.837 54.840 -0.105 0.000 0.798 40 L CB -0.579 41.375 42.059 -0.174 0.000 0.922 40 L HN 0.382 nan 8.230 nan 0.000 0.445 41 K N -0.584 119.789 120.400 -0.045 0.000 2.267 41 K HA 0.014 4.334 4.320 -0.000 0.000 0.213 41 K C 2.380 178.956 176.600 -0.040 0.000 1.060 41 K CA -0.371 55.894 56.287 -0.038 0.000 0.935 41 K CB 0.144 32.620 32.500 -0.039 0.000 1.096 41 K HN -0.124 nan 8.250 nan 0.000 0.468 42 R N 0.547 121.021 120.500 -0.043 0.000 2.113 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 42 R C 1.994 178.168 176.300 -0.210 0.000 1.129 42 R CA 1.984 57.993 56.100 -0.152 0.000 0.915 42 R CB -0.793 29.377 30.300 -0.218 0.000 0.837 42 R HN 0.225 nan 8.270 nan 0.000 0.430 43 F N 0.809 120.696 119.950 -0.105 0.000 2.699 43 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 43 F C 1.365 177.112 175.800 -0.087 0.000 1.154 43 F CA -0.098 57.843 58.000 -0.098 0.000 1.457 43 F CB -0.363 38.557 39.000 -0.133 0.000 1.106 43 F HN 0.044 nan 8.300 nan 0.000 0.585 44 L N -0.009 121.248 121.223 0.056 0.000 2.472 44 L HA 0.227 4.567 4.340 -0.000 0.000 0.260 44 L C 0.889 177.752 176.870 -0.011 0.000 1.209 44 L CA -0.413 54.433 54.840 0.011 0.000 0.817 44 L CB 0.549 42.599 42.059 -0.014 0.000 1.106 44 L HN 0.092 nan 8.230 nan 0.000 0.479 45 S N 0.799 116.489 115.700 -0.016 0.000 2.573 45 S HA 0.039 4.509 4.470 -0.000 0.000 0.277 45 S C 0.478 175.062 174.600 -0.027 0.000 1.346 45 S CA -0.324 57.862 58.200 -0.022 0.000 1.034 45 S CB 0.518 63.703 63.200 -0.025 0.000 0.879 45 S HN 0.721 nan 8.310 nan 0.000 0.528 46 E N 0.761 120.944 120.200 -0.028 0.000 2.494 46 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 46 E C -0.062 176.526 176.600 -0.021 0.000 1.074 46 E CA 0.228 56.611 56.400 -0.027 0.000 0.867 46 E CB 0.097 29.780 29.700 -0.028 0.000 0.924 46 E HN 0.673 nan 8.360 nan 0.000 0.502 47 T N -2.081 112.459 114.554 -0.023 0.000 2.742 47 T HA 0.356 4.706 4.350 -0.000 0.000 0.282 47 T C 0.992 175.673 174.700 -0.033 0.000 1.025 47 T CA -0.475 61.612 62.100 -0.022 0.000 1.020 47 T CB 1.512 70.366 68.868 -0.022 0.000 1.317 47 T HN 0.050 nan 8.240 nan 0.000 0.538 48 G N -0.073 108.700 108.800 -0.045 0.000 2.777 48 G HA2 0.069 4.029 3.960 -0.000 0.000 0.211 48 G HA3 0.069 4.029 3.960 -0.000 0.000 0.211 48 G C 0.179 175.018 174.900 -0.102 0.000 1.149 48 G CA -0.174 44.880 45.100 -0.076 0.000 0.785 48 G HN 0.555 nan 8.290 nan 0.000 0.536 49 K N 1.161 121.512 120.400 -0.082 0.000 2.437 49 K HA 0.066 4.386 4.320 -0.000 0.000 0.277 49 K C -0.019 176.540 176.600 -0.068 0.000 1.073 49 K CA 0.046 56.285 56.287 -0.079 0.000 1.105 49 K CB 0.849 33.318 32.500 -0.052 0.000 0.881 49 K HN 0.163 nan 8.250 nan 0.000 0.475 50 I N 4.948 125.472 120.570 -0.077 0.000 2.752 50 I HA -0.137 4.033 4.170 -0.000 0.000 0.286 50 I C 0.627 176.720 176.117 -0.041 0.000 1.180 50 I CA 0.029 61.294 61.300 -0.058 0.000 1.404 50 I CB -0.149 37.816 38.000 -0.059 0.000 1.389 50 I HN 0.380 nan 8.210 nan 0.000 0.549 51 L N 9.260 130.463 121.223 -0.032 0.000 2.700 51 L HA -0.101 4.239 4.340 -0.000 0.000 0.276 51 L C -1.406 175.452 176.870 -0.020 0.000 1.200 51 L CA -0.742 54.085 54.840 -0.023 0.000 0.951 51 L CB -0.282 41.767 42.059 -0.017 0.000 1.226 51 L HN 0.472 nan 8.230 nan 0.000 0.489 52 P HA -0.022 nan 4.420 nan 0.000 0.206 52 P C 1.152 178.445 177.300 -0.011 0.000 1.212 52 P CA 0.644 63.736 63.100 -0.014 0.000 0.919 52 P CB 0.265 31.958 31.700 -0.013 0.000 0.755 53 R N -2.940 117.555 120.500 -0.008 0.000 3.054 53 R HA 0.194 4.534 4.340 -0.000 0.000 0.112 53 R C 1.986 178.285 176.300 -0.002 0.000 0.821 53 R CA 0.351 56.448 56.100 -0.006 0.000 2.011 53 R CB -0.284 30.013 30.300 -0.005 0.000 1.632 53 R HN -0.160 nan 8.270 nan 0.000 0.493 54 R N 1.112 121.611 120.500 -0.001 0.000 2.234 54 R HA 0.101 4.441 4.340 -0.000 0.000 0.209 54 R C 1.855 178.159 176.300 0.005 0.000 1.077 54 R CA 1.481 57.582 56.100 0.002 0.000 0.866 54 R CB -0.619 29.681 30.300 -0.000 0.000 0.764 54 R HN -0.021 nan 8.270 nan 0.000 0.459 55 R N 0.988 121.490 120.500 0.004 0.000 2.371 55 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 55 R C 1.773 178.082 176.300 0.014 0.000 1.132 55 R CA 1.231 57.336 56.100 0.007 0.000 1.027 55 R CB -0.937 29.363 30.300 -0.000 0.000 0.848 55 R HN 0.446 nan 8.270 nan 0.000 0.479 56 T N -0.648 113.911 114.554 0.008 0.000 2.897 56 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 56 T C 1.574 176.287 174.700 0.022 0.000 1.084 56 T CA 1.393 63.498 62.100 0.007 0.000 1.123 56 T CB -0.089 68.776 68.868 -0.006 0.000 0.865 56 T HN 0.581 nan 8.240 nan 0.000 0.496 57 G N 0.933 109.753 108.800 0.033 0.000 3.444 57 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.222 57 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.222 57 G C 0.866 175.775 174.900 0.015 0.000 1.358 57 G CA 0.492 45.626 45.100 0.057 0.000 0.880 57 G HN 0.484 nan 8.290 nan 0.000 0.555 58 L N 0.653 121.863 121.223 -0.021 0.000 1.947 58 L HA 0.321 4.661 4.340 -0.000 0.000 0.211 58 L C 2.512 179.371 176.870 -0.018 0.000 1.098 58 L CA 2.728 57.544 54.840 -0.039 0.000 0.767 58 L CB -0.515 41.505 42.059 -0.065 0.000 0.891 58 L HN 0.927 nan 8.230 nan 0.000 0.436 59 S N -3.718 111.972 115.700 -0.017 0.000 6.738 59 S HA 0.224 4.694 4.470 -0.000 0.000 0.094 59 S C 0.594 175.187 174.600 -0.011 0.000 1.459 59 S CA 0.041 58.235 58.200 -0.010 0.000 1.010 59 S CB 0.605 63.800 63.200 -0.009 0.000 1.538 59 S HN 0.266 nan 8.310 nan 0.000 0.569 60 G N 0.728 109.521 108.800 -0.012 0.000 2.540 60 G HA2 0.224 4.184 3.960 -0.000 0.000 0.163 60 G HA3 0.224 4.184 3.960 -0.000 0.000 0.163 60 G C 0.829 175.722 174.900 -0.010 0.000 1.501 60 G CA 0.687 45.781 45.100 -0.011 0.000 0.715 60 G HN 0.560 nan 8.290 nan 0.000 1.086 61 K N 0.769 121.163 120.400 -0.009 0.000 2.057 61 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 61 K C 1.529 178.124 176.600 -0.008 0.000 1.050 61 K CA 1.201 57.484 56.287 -0.007 0.000 0.935 61 K CB -0.037 32.460 32.500 -0.005 0.000 0.715 61 K HN 0.271 nan 8.250 nan 0.000 0.439 62 E N -0.143 120.050 120.200 -0.012 0.000 2.416 62 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 62 E C 0.918 177.506 176.600 -0.021 0.000 1.091 62 E CA 0.049 56.440 56.400 -0.015 0.000 0.889 62 E CB 0.543 30.230 29.700 -0.022 0.000 1.015 62 E HN 0.206 nan 8.360 nan 0.000 0.479 63 Q N -0.016 119.774 119.800 -0.017 0.000 2.288 63 Q HA 0.091 4.431 4.340 -0.000 0.000 0.256 63 Q C 1.452 177.445 176.000 -0.011 0.000 0.835 63 Q CA 0.310 56.103 55.803 -0.018 0.000 0.958 63 Q CB 0.368 29.094 28.738 -0.020 0.000 1.125 63 Q HN 0.056 nan 8.270 nan 0.000 0.513 64 R N 0.182 120.678 120.500 -0.007 0.000 2.115 64 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 64 R C 1.799 178.099 176.300 -0.001 0.000 1.133 64 R CA 2.198 58.296 56.100 -0.004 0.000 0.935 64 R CB -0.472 29.826 30.300 -0.002 0.000 0.853 64 R HN 0.283 nan 8.270 nan 0.000 0.433 65 I N 0.127 120.698 120.570 0.002 0.000 3.228 65 I HA -0.086 4.084 4.170 -0.000 0.000 0.279 65 I C 2.034 178.157 176.117 0.011 0.000 1.221 65 I CA -0.012 61.292 61.300 0.008 0.000 1.458 65 I CB -0.076 37.931 38.000 0.011 0.000 1.105 65 I HN 0.067 nan 8.210 nan 0.000 0.445 66 L N 1.967 123.193 121.223 0.004 0.000 2.089 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 66 L C 2.641 179.514 176.870 0.005 0.000 1.079 66 L CA 2.134 56.975 54.840 0.002 0.000 0.758 66 L CB -0.725 41.325 42.059 -0.015 0.000 0.891 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 A N -0.506 122.314 122.820 -0.001 0.000 1.903 67 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 67 A C 2.328 179.918 177.584 0.010 0.000 1.191 67 A CA 2.528 54.563 52.037 -0.003 0.000 0.638 67 A CB -0.588 18.408 19.000 -0.008 0.000 0.823 67 A HN 0.597 nan 8.150 nan 0.000 0.451 68 K N -1.455 118.956 120.400 0.018 0.000 2.228 68 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 68 K C 1.970 178.600 176.600 0.051 0.000 1.051 68 K CA 1.219 57.523 56.287 0.029 0.000 0.960 68 K CB -0.282 32.232 32.500 0.023 0.000 0.743 68 K HN 0.421 nan 8.250 nan 0.000 0.458 69 T N 1.682 116.271 114.554 0.058 0.000 2.803 69 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 69 T C 1.757 176.557 174.700 0.166 0.000 1.052 69 T CA 1.170 63.333 62.100 0.105 0.000 1.136 69 T CB -0.085 68.834 68.868 0.085 0.000 0.864 69 T HN 0.175 nan 8.240 nan 0.000 0.467 70 I N -0.258 120.372 120.570 0.100 0.000 3.265 70 I HA 0.141 4.311 4.170 -0.000 0.000 0.282 70 I C 2.307 178.483 176.117 0.099 0.000 1.207 70 I CA 0.345 61.706 61.300 0.102 0.000 1.449 70 I CB -0.168 37.842 38.000 0.018 0.000 1.121 70 I HN 0.039 nan 8.210 nan 0.000 0.442 71 K N 1.835 122.272 120.400 0.063 0.000 2.281 71 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 71 K C 2.158 178.799 176.600 0.068 0.000 1.046 71 K CA 1.159 57.475 56.287 0.049 0.000 0.938 71 K CB 0.054 32.572 32.500 0.030 0.000 0.737 71 K HN 0.244 nan 8.250 nan 0.000 0.458 72 R N -0.035 120.513 120.500 0.080 0.000 2.103 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 72 R C 2.373 178.714 176.300 0.068 0.000 1.142 72 R CA 1.388 57.520 56.100 0.053 0.000 0.960 72 R CB -0.555 29.756 30.300 0.018 0.000 0.858 72 R HN 0.230 nan 8.270 nan 0.000 0.439 73 A N 1.526 124.426 122.820 0.133 0.000 1.948 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 73 A C 2.113 179.752 177.584 0.092 0.000 1.177 73 A CA 1.509 53.629 52.037 0.138 0.000 0.636 73 A CB -0.471 18.626 19.000 0.162 0.000 0.815 73 A HN 0.267 nan 8.150 nan 0.000 0.449 74 R N -0.680 119.872 120.500 0.087 0.000 2.109 74 R HA -0.124 4.216 4.340 -0.000 0.000 0.227 74 R C 2.080 178.426 176.300 0.078 0.000 1.132 74 R CA 1.929 58.087 56.100 0.096 0.000 0.907 74 R CB -0.658 29.711 30.300 0.116 0.000 0.825 74 R HN 0.578 nan 8.270 nan 0.000 0.432 75 I N 1.216 121.824 120.570 0.064 0.000 2.423 75 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 75 I C 1.786 177.920 176.117 0.029 0.000 1.151 75 I CA 1.130 62.456 61.300 0.043 0.000 1.421 75 I CB -0.179 37.840 38.000 0.032 0.000 1.079 75 I HN 0.205 nan 8.210 nan 0.000 0.431 76 L N 0.571 121.811 121.223 0.029 0.000 2.645 76 L HA 0.169 4.509 4.340 -0.000 0.000 0.235 76 L C 1.776 178.664 176.870 0.031 0.000 1.150 76 L CA 0.437 55.287 54.840 0.017 0.000 0.911 76 L CB -0.555 41.503 42.059 -0.002 0.000 1.077 76 L HN 0.470 nan 8.230 nan 0.000 0.438 77 G N 0.712 109.536 108.800 0.041 0.000 2.270 77 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G C 1.044 175.975 174.900 0.053 0.000 0.982 77 G CA 0.897 46.023 45.100 0.042 0.000 0.628 77 G HN 0.421 nan 8.290 nan 0.000 0.544 78 L N -0.615 120.649 121.223 0.067 0.000 2.261 78 L HA 0.361 4.701 4.340 -0.000 0.000 0.216 78 L C 0.933 177.849 176.870 0.078 0.000 1.114 78 L CA 1.251 56.143 54.840 0.086 0.000 0.777 78 L CB -0.028 42.117 42.059 0.143 0.000 0.910 78 L HN 0.411 nan 8.230 nan 0.000 0.440 79 L N -1.712 119.557 121.223 0.076 0.000 2.465 79 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 79 L C -2.030 174.891 176.870 0.085 0.000 0.988 79 L CA -1.732 53.150 54.840 0.070 0.000 0.827 79 L CB 2.227 44.324 42.059 0.065 0.000 1.397 79 L HN -0.256 nan 8.230 nan 0.000 0.410 80 P HA 0.110 nan 4.420 nan 0.000 0.273 80 P C 0.433 177.876 177.300 0.238 0.000 1.324 80 P CA 0.602 63.780 63.100 0.129 0.000 0.728 80 P CB 0.938 32.701 31.700 0.105 0.000 1.614 81 F N -1.883 118.072 119.950 0.009 0.000 2.423 81 F HA 0.336 4.863 4.527 -0.000 0.000 0.269 81 F C 1.039 176.843 175.800 0.006 0.000 0.880 81 F CA 0.894 58.899 58.000 0.008 0.000 1.134 81 F CB 0.183 39.187 39.000 0.006 0.000 1.143 81 F HN 0.141 nan 8.300 nan 0.000 0.802 82 T N -0.755 113.878 114.554 0.131 0.000 2.787 82 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 82 T C -0.733 173.993 174.700 0.044 0.000 1.221 82 T CA -0.525 61.588 62.100 0.022 0.000 1.006 82 T CB 1.503 70.368 68.868 -0.004 0.000 1.328 82 T HN 0.109 nan 8.240 nan 0.000 0.509 83 E N 0.293 120.503 120.200 0.016 0.000 3.232 83 E HA 0.630 4.980 4.350 -0.000 0.000 0.248 83 E C -0.984 175.626 176.600 0.017 0.000 1.048 83 E CA -0.899 55.511 56.400 0.016 0.000 1.204 83 E CB 0.618 30.319 29.700 0.001 0.000 1.535 83 E HN 0.254 nan 8.360 nan 0.000 0.567 84 K N -0.052 120.354 120.400 0.010 0.000 2.328 84 K HA 0.592 4.912 4.320 -0.000 0.000 0.246 84 K C -1.248 175.353 176.600 0.002 0.000 0.955 84 K CA -0.501 55.791 56.287 0.009 0.000 0.817 84 K CB 1.717 34.222 32.500 0.010 0.000 1.208 84 K HN 0.211 nan 8.250 nan 0.000 0.432 85 L N -0.224 121.000 121.223 0.002 0.000 2.461 85 L HA 0.679 5.019 4.340 -0.000 0.000 0.242 85 L C -1.640 175.230 176.870 -0.001 0.000 1.143 85 L CA -0.824 54.015 54.840 -0.002 0.000 0.984 85 L CB 2.205 44.261 42.059 -0.004 0.000 1.573 85 L HN 0.387 nan 8.230 nan 0.000 0.404 86 V N 0.889 120.801 119.914 -0.002 0.000 2.971 86 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 86 V C -0.261 175.832 176.094 -0.002 0.000 1.130 86 V CA -0.754 61.545 62.300 -0.002 0.000 0.964 86 V CB 1.965 33.786 31.823 -0.003 0.000 1.029 86 V HN 0.616 nan 8.190 nan 0.000 0.427 87 R N 0.640 121.140 120.500 -0.001 0.000 3.994 87 R HA -0.179 4.161 4.340 -0.000 0.000 0.403 87 R C 0.425 176.725 176.300 -0.000 0.000 1.126 87 R CA 1.400 57.499 56.100 -0.001 0.000 1.143 87 R CB -1.928 28.371 30.300 -0.002 0.000 1.695 87 R HN 1.009 nan 8.270 nan 0.000 0.555 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543