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 3lyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDPTLTLSLI AKNTPANSXI XTKLPSVRVK TEGYNPSINV NELFAYVDLS DATA SEQUENCE GSEPGEHDYE VKVEPIPNIK IVEISPRVVT LQLEHH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.349 176.300 0.082 0.000 0.893 1 R CA 0.000 56.163 56.100 0.106 0.000 0.921 1 R CB 0.000 30.474 30.300 0.290 0.000 0.687 2 D N 2.957 123.407 120.400 0.083 0.000 2.755 2 D HA -0.132 4.508 4.640 0.000 0.000 0.227 2 D C -2.288 174.036 176.300 0.041 0.000 1.211 2 D CA 1.016 55.047 54.000 0.051 0.000 0.663 2 D CB -0.406 40.413 40.800 0.032 0.000 0.983 2 D HN 0.345 nan 8.370 nan 0.000 0.407 3 P HA 0.026 nan 4.420 nan 0.000 0.268 3 P C -0.117 177.192 177.300 0.014 0.000 1.205 3 P CA 0.103 63.221 63.100 0.029 0.000 0.771 3 P CB 0.884 32.599 31.700 0.025 0.000 0.858 4 T N 4.053 118.613 114.554 0.010 0.000 2.749 4 T HA 0.459 4.809 4.350 0.000 0.000 0.287 4 T C 0.256 174.956 174.700 -0.000 0.000 0.970 4 T CA -0.313 61.790 62.100 0.005 0.000 0.980 4 T CB 0.090 68.962 68.868 0.006 0.000 0.924 4 T HN 0.204 nan 8.240 nan 0.000 0.456 5 L N 2.516 123.737 121.223 -0.004 0.000 2.322 5 L HA 0.643 4.983 4.340 0.000 0.000 0.269 5 L C 0.276 177.142 176.870 -0.007 0.000 1.012 5 L CA -1.001 53.832 54.840 -0.011 0.000 0.815 5 L CB 1.725 43.771 42.059 -0.022 0.000 1.295 5 L HN 0.462 nan 8.230 nan 0.000 0.438 6 T N 3.132 117.680 114.554 -0.009 0.000 2.864 6 T HA 0.596 4.946 4.350 0.000 0.000 0.310 6 T C -0.307 174.392 174.700 -0.002 0.000 1.040 6 T CA -0.369 61.731 62.100 -0.000 0.000 0.977 6 T CB 0.520 69.390 68.868 0.003 0.000 0.976 6 T HN 0.256 nan 8.240 nan 0.000 0.459 7 L N 2.385 123.615 121.223 0.012 0.000 2.330 7 L HA 0.653 4.993 4.340 0.000 0.000 0.271 7 L C 0.810 177.731 176.870 0.085 0.000 1.013 7 L CA -1.115 53.741 54.840 0.026 0.000 0.816 7 L CB 1.754 43.828 42.059 0.026 0.000 1.287 7 L HN 0.590 nan 8.230 nan 0.000 0.435 8 S N 1.340 117.137 115.700 0.163 0.000 2.601 8 S HA 0.533 5.003 4.470 0.000 0.000 0.271 8 S C -0.572 174.158 174.600 0.217 0.000 1.305 8 S CA -0.743 57.573 58.200 0.192 0.000 1.022 8 S CB 1.618 64.968 63.200 0.250 0.000 0.940 8 S HN 0.406 nan 8.310 nan 0.000 0.525 9 L N 2.689 123.986 121.223 0.123 0.000 2.289 9 L HA 0.583 4.923 4.340 0.000 0.000 0.285 9 L C -1.019 175.878 176.870 0.045 0.000 1.049 9 L CA -0.559 54.336 54.840 0.092 0.000 0.804 9 L CB 0.607 42.698 42.059 0.053 0.000 1.195 9 L HN 0.660 nan 8.230 nan 0.000 0.428 10 I N 4.342 124.938 120.570 0.043 0.000 2.530 10 I HA 0.555 4.725 4.170 0.000 0.000 0.297 10 I C 0.073 176.192 176.117 0.003 0.000 1.011 10 I CA -0.766 60.509 61.300 -0.042 0.000 1.107 10 I CB 1.546 39.449 38.000 -0.162 0.000 1.285 10 I HN 0.723 nan 8.210 nan 0.000 0.436 11 A N 6.779 129.570 122.820 -0.047 0.000 2.290 11 A HA 0.672 4.992 4.320 0.000 0.000 0.310 11 A C -0.143 177.404 177.584 -0.063 0.000 1.202 11 A CA -0.593 51.410 52.037 -0.056 0.000 0.837 11 A CB 0.602 19.547 19.000 -0.093 0.000 1.139 11 A HN 0.566 nan 8.150 nan 0.000 0.509 12 K N 1.404 121.775 120.400 -0.047 0.000 2.208 12 K HA 0.352 4.672 4.320 0.000 0.000 0.247 12 K C -0.186 176.373 176.600 -0.068 0.000 0.953 12 K CA -0.751 55.491 56.287 -0.075 0.000 0.837 12 K CB 1.133 33.563 32.500 -0.116 0.000 1.131 12 K HN 0.789 nan 8.250 nan 0.000 0.431 13 N N -0.139 118.522 118.700 -0.066 0.000 2.721 13 N HA -0.158 4.582 4.740 0.000 0.000 0.249 13 N C -1.050 174.430 175.510 -0.050 0.000 1.072 13 N CA 0.749 53.769 53.050 -0.051 0.000 0.710 13 N CB -1.134 37.331 38.487 -0.037 0.000 0.993 13 N HN 0.520 nan 8.380 nan 0.000 0.547 14 T N 1.500 116.019 114.554 -0.059 0.000 2.829 14 T HA 0.157 4.507 4.350 0.000 0.000 0.293 14 T C -1.834 172.841 174.700 -0.041 0.000 0.970 14 T CA -0.528 61.538 62.100 -0.056 0.000 1.168 14 T CB 0.493 69.329 68.868 -0.054 0.000 0.911 14 T HN 0.008 nan 8.240 nan 0.000 0.535 15 P HA 0.152 nan 4.420 nan 0.000 0.264 15 P C -0.423 176.846 177.300 -0.052 0.000 1.179 15 P CA -0.149 62.942 63.100 -0.015 0.000 0.763 15 P CB 0.337 32.055 31.700 0.031 0.000 0.806 16 A N 3.500 126.285 122.820 -0.058 0.000 2.466 16 A HA 0.111 4.431 4.320 0.000 0.000 0.238 16 A C 0.868 178.347 177.584 -0.176 0.000 1.074 16 A CA -0.109 51.872 52.037 -0.092 0.000 0.774 16 A CB -0.468 18.496 19.000 -0.059 0.000 1.015 16 A HN 0.766 nan 8.150 nan 0.000 0.498 17 N N -0.974 117.549 118.700 -0.295 0.000 2.725 17 N HA -0.184 4.556 4.740 0.000 0.000 0.249 17 N C 0.032 175.084 175.510 -0.763 0.000 1.103 17 N CA 1.405 54.138 53.050 -0.528 0.000 0.707 17 N CB -1.713 36.652 38.487 -0.204 0.000 1.043 17 N HN 1.271 nan 8.380 nan 0.000 0.553 23 K N 2.850 123.258 120.400 0.014 0.000 2.339 23 K HA 0.407 4.727 4.320 0.000 0.000 0.286 23 K C -0.254 176.356 176.600 0.016 0.000 1.050 23 K CA -0.537 55.758 56.287 0.013 0.000 0.956 23 K CB 0.283 32.791 32.500 0.013 0.000 0.990 23 K HN 0.501 nan 8.250 nan 0.000 0.475 24 L N 7.702 128.934 121.223 0.014 0.000 2.410 24 L HA 0.214 4.554 4.340 0.000 0.000 0.273 24 L C -1.419 175.466 176.870 0.025 0.000 1.144 24 L CA -1.722 53.130 54.840 0.019 0.000 0.863 24 L CB 0.307 42.373 42.059 0.012 0.000 1.140 24 L HN 0.653 nan 8.230 nan 0.000 0.463 25 P HA 0.142 nan 4.420 nan 0.000 0.274 25 P C -0.514 176.806 177.300 0.033 0.000 1.256 25 P CA -0.529 62.588 63.100 0.027 0.000 0.795 25 P CB 1.004 32.719 31.700 0.025 0.000 1.038 26 S N -0.493 115.226 115.700 0.032 0.000 2.645 26 S HA 0.475 4.945 4.470 0.000 0.000 0.266 26 S C -0.012 174.607 174.600 0.031 0.000 1.258 26 S CA -0.654 57.569 58.200 0.038 0.000 0.990 26 S CB 0.685 63.905 63.200 0.033 0.000 0.967 26 S HN 0.296 nan 8.310 nan 0.000 0.556 27 V N 1.474 121.407 119.914 0.032 0.000 2.656 27 V HA 0.520 4.640 4.120 0.000 0.000 0.307 27 V C -0.258 175.845 176.094 0.015 0.000 1.051 27 V CA -0.871 61.441 62.300 0.021 0.000 0.893 27 V CB 1.826 33.661 31.823 0.021 0.000 0.999 27 V HN 0.826 nan 8.190 nan 0.000 0.426 28 R N 2.705 123.210 120.500 0.009 0.000 2.294 28 R HA 0.708 5.048 4.340 0.000 0.000 0.319 28 R C -1.305 174.996 176.300 0.002 0.000 0.984 28 R CA -0.474 55.629 56.100 0.005 0.000 0.861 28 R CB 1.997 32.300 30.300 0.005 0.000 1.104 28 R HN 0.488 nan 8.270 nan 0.000 0.451 29 V N 3.925 123.839 119.914 0.000 0.000 2.487 29 V HA 0.333 4.453 4.120 0.000 0.000 0.298 29 V C -0.050 176.044 176.094 0.000 0.000 1.028 29 V CA -0.914 61.385 62.300 -0.001 0.000 0.860 29 V CB 2.188 34.009 31.823 -0.003 0.000 0.991 29 V HN 0.580 nan 8.190 nan 0.000 0.427 30 K N 2.746 123.147 120.400 0.001 0.000 2.130 30 K HA 0.755 5.075 4.320 0.000 0.000 0.268 30 K C -0.030 176.573 176.600 0.006 0.000 0.983 30 K CA -0.415 55.874 56.287 0.004 0.000 0.893 30 K CB 1.953 34.456 32.500 0.004 0.000 1.066 30 K HN 0.920 nan 8.250 nan 0.000 0.450 31 T N -1.096 113.464 114.554 0.009 0.000 2.865 31 T HA 0.431 4.781 4.350 0.000 0.000 0.294 31 T C -0.947 173.764 174.700 0.019 0.000 1.119 31 T CA -1.044 61.063 62.100 0.012 0.000 1.007 31 T CB 1.771 70.645 68.868 0.011 0.000 1.225 31 T HN 0.461 nan 8.240 nan 0.000 0.515 32 E N -0.097 120.116 120.200 0.021 0.000 2.246 32 E HA 0.607 4.957 4.350 0.000 0.000 0.266 32 E C -0.142 176.480 176.600 0.037 0.000 0.880 32 E CA -1.046 55.371 56.400 0.028 0.000 0.762 32 E CB 1.845 31.557 29.700 0.021 0.000 1.180 32 E HN 1.277 nan 8.360 nan 0.000 0.416 33 G N 1.633 110.468 108.800 0.057 0.000 2.347 33 G HA2 -0.028 3.932 3.960 0.000 0.000 0.341 33 G HA3 -0.028 3.932 3.960 0.000 0.000 0.341 33 G C -2.283 172.709 174.900 0.153 0.000 1.287 33 G CA -0.990 44.159 45.100 0.082 0.000 0.984 33 G HN 0.357 nan 8.290 nan 0.000 0.526 34 Y N 1.347 121.645 120.300 -0.003 0.000 2.512 34 Y HA 0.803 5.353 4.550 0.000 0.000 0.348 34 Y C -0.715 175.182 175.900 -0.005 0.000 0.990 34 Y CA -1.545 56.552 58.100 -0.004 0.000 1.033 34 Y CB 2.489 40.947 38.460 -0.003 0.000 1.259 34 Y HN 0.836 nan 8.280 nan 0.000 0.461 35 N N 5.899 124.120 118.700 -0.799 0.000 2.976 35 N HA 0.227 4.967 4.740 0.000 0.000 0.249 35 N C -3.375 171.753 175.510 -0.637 0.000 1.258 35 N CA -0.926 51.752 53.050 -0.620 0.000 0.864 35 N CB 2.176 40.508 38.487 -0.259 0.000 1.551 35 N HN 0.424 nan 8.380 nan 0.000 0.607 36 P HA 0.326 nan 4.420 nan 0.000 0.231 36 P C -0.272 176.925 177.300 -0.173 0.000 1.772 36 P CA -0.177 62.719 63.100 -0.340 0.000 1.167 36 P CB 0.113 31.682 31.700 -0.219 0.000 1.691 37 S N 1.739 117.356 115.700 -0.139 0.000 4.694 37 S HA -0.044 4.426 4.470 0.000 0.000 0.038 37 S C -0.114 174.436 174.600 -0.084 0.000 0.861 37 S CA -0.404 57.742 58.200 -0.089 0.000 0.912 37 S CB -2.198 60.956 63.200 -0.077 0.000 0.344 37 S HN 0.207 nan 8.310 nan 0.000 0.804 38 I N 1.133 121.643 120.570 -0.100 0.000 2.307 38 I HA 0.614 4.785 4.170 0.000 0.000 0.287 38 I C 0.075 176.140 176.117 -0.087 0.000 1.054 38 I CA -0.630 60.616 61.300 -0.090 0.000 1.218 38 I CB 0.490 38.432 38.000 -0.096 0.000 1.398 38 I HN 0.127 nan 8.210 nan 0.000 0.475 39 N N 5.226 123.877 118.700 -0.082 0.000 2.386 39 N HA -0.014 4.726 4.740 0.000 0.000 0.273 39 N C 1.080 176.516 175.510 -0.124 0.000 1.331 39 N CA 0.206 53.203 53.050 -0.089 0.000 0.891 39 N CB 1.133 39.572 38.487 -0.080 0.000 1.139 39 N HN 0.613 nan 8.380 nan 0.000 0.487 40 V N 3.455 123.304 119.914 -0.109 0.000 2.343 40 V HA -0.213 3.907 4.120 0.000 0.000 0.247 40 V C 2.237 178.216 176.094 -0.191 0.000 1.051 40 V CA 1.555 63.779 62.300 -0.126 0.000 1.036 40 V CB -0.572 31.203 31.823 -0.081 0.000 0.654 40 V HN 0.735 nan 8.190 nan 0.000 0.451 41 N N 0.694 119.294 118.700 -0.166 0.000 2.459 41 N HA -0.131 4.609 4.740 0.000 0.000 0.181 41 N C 1.595 176.874 175.510 -0.385 0.000 1.046 41 N CA 1.415 54.348 53.050 -0.195 0.000 0.904 41 N CB 0.223 38.663 38.487 -0.079 0.000 0.964 41 N HN 0.687 nan 8.380 nan 0.000 0.444 42 E N 0.284 120.272 120.200 -0.353 0.000 2.489 42 E HA 0.167 4.517 4.350 0.000 0.000 0.193 42 E C 0.722 176.918 176.600 -0.673 0.000 1.057 42 E CA 0.058 56.217 56.400 -0.401 0.000 0.866 42 E CB -0.146 nan 29.700 nan 0.000 0.916 42 E HN 0.310 nan 8.360 nan 0.000 0.500 43 L N 0.093 120.895 121.223 -0.703 0.000 2.322 43 L HA 0.761 5.101 4.340 0.000 0.000 0.279 43 L C -0.729 175.693 176.870 -0.746 0.000 1.036 43 L CA -0.882 53.647 54.840 -0.518 0.000 0.807 43 L CB 1.308 43.225 42.059 -0.237 0.000 1.226 43 L HN 0.194 nan 8.230 nan 0.000 0.433 44 F N 0.439 120.417 119.950 0.047 0.000 2.613 44 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 44 F C 0.207 176.066 175.800 0.099 0.000 1.075 44 F CA -0.752 57.286 58.000 0.063 0.000 0.945 44 F CB 1.805 40.845 39.000 0.066 0.000 1.310 44 F HN 0.409 nan 8.300 nan 0.000 0.467 45 A N 1.114 124.111 122.820 0.296 0.000 2.294 45 A HA 0.885 5.205 4.320 0.000 0.000 0.330 45 A C -1.753 175.960 177.584 0.215 0.000 1.133 45 A CA -0.498 51.633 52.037 0.156 0.000 0.836 45 A CB 0.940 19.978 19.000 0.063 0.000 1.190 45 A HN 0.867 nan 8.150 nan 0.000 0.492 46 Y N -1.430 118.905 120.300 0.058 0.000 2.625 46 Y HA 0.677 5.227 4.550 -0.001 0.000 0.338 46 Y C -0.852 175.053 175.900 0.008 0.000 1.123 46 Y CA -1.500 56.612 58.100 0.021 0.000 1.046 46 Y CB 1.020 39.487 38.460 0.011 0.000 1.299 46 Y HN 0.886 nan 8.280 nan 0.000 0.464 47 V N -0.419 119.583 119.914 0.148 0.000 2.680 47 V HA 0.583 4.703 4.120 0.000 0.000 0.309 47 V C -1.319 174.843 176.094 0.114 0.000 1.052 47 V CA -0.640 61.693 62.300 0.055 0.000 0.908 47 V CB 1.810 33.598 31.823 -0.059 0.000 1.001 47 V HN 0.863 nan 8.190 nan 0.000 0.431 48 D N 3.222 123.698 120.400 0.126 0.000 2.412 48 D HA 0.432 5.072 4.640 0.000 0.000 0.224 48 D C 0.162 176.450 176.300 -0.019 0.000 1.093 48 D CA -0.349 53.707 54.000 0.094 0.000 0.850 48 D CB 1.719 42.627 40.800 0.180 0.000 1.046 48 D HN 0.473 nan 8.370 nan 0.000 0.507 49 L N 2.334 123.480 121.223 -0.128 0.000 2.629 49 L HA 0.159 4.499 4.340 0.000 0.000 0.230 49 L C 0.721 177.589 176.870 -0.002 0.000 1.151 49 L CA 0.119 54.868 54.840 -0.150 0.000 0.924 49 L CB -0.816 41.103 42.059 -0.233 0.000 1.137 49 L HN 0.239 nan 8.230 nan 0.000 0.457 50 S N 0.804 116.514 115.700 0.016 0.000 2.626 50 S HA 0.243 4.713 4.470 0.000 0.000 0.303 50 S C 1.450 176.069 174.600 0.033 0.000 1.256 50 S CA 0.654 58.865 58.200 0.020 0.000 1.069 50 S CB -0.094 63.119 63.200 0.022 0.000 0.807 50 S HN 0.686 nan 8.310 nan 0.000 0.500 51 G N 3.202 112.014 108.800 0.020 0.000 2.225 51 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 51 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 51 G C 0.151 175.058 174.900 0.011 0.000 1.024 51 G CA 0.303 45.413 45.100 0.016 0.000 0.784 51 G HN 0.687 nan 8.290 nan 0.000 0.507 52 S N 0.176 115.894 115.700 0.031 0.000 2.586 52 S HA 0.528 4.998 4.470 0.000 0.000 0.274 52 S C 0.509 175.121 174.600 0.019 0.000 1.281 52 S CA -0.075 58.132 58.200 0.012 0.000 1.035 52 S CB 1.172 64.457 63.200 0.142 0.000 0.962 52 S HN 0.708 nan 8.310 nan 0.000 0.512 53 E N 1.638 121.827 120.200 -0.019 0.000 2.232 53 E HA 0.533 4.883 4.350 0.000 0.000 0.265 53 E C -2.919 173.748 176.600 0.112 0.000 1.001 53 E CA -2.359 54.056 56.400 0.024 0.000 0.870 53 E CB 0.008 29.718 29.700 0.017 0.000 1.175 53 E HN 0.173 nan 8.360 nan 0.000 0.407 54 P HA 0.231 nan 4.420 nan 0.000 0.270 54 P C 0.025 177.323 177.300 -0.003 0.000 1.227 54 P CA 0.764 63.779 63.100 -0.142 0.000 0.788 54 P CB 0.446 31.917 31.700 -0.381 0.000 0.926 55 G N -0.412 108.323 108.800 -0.109 0.000 2.362 55 G HA2 -0.068 3.892 3.960 0.000 0.000 0.517 55 G HA3 -0.068 3.892 3.960 0.000 0.000 0.517 55 G C -1.443 173.167 174.900 -0.483 0.000 1.256 55 G CA -0.708 44.248 45.100 -0.241 0.000 1.027 55 G HN 0.634 nan 8.290 nan 0.000 0.491 56 E N 0.271 120.138 120.200 -0.555 0.000 2.151 56 E HA 0.624 4.974 4.350 0.000 0.000 0.275 56 E C -0.604 175.598 176.600 -0.664 0.000 0.936 56 E CA -0.809 55.316 56.400 -0.458 0.000 0.777 56 E CB 0.565 30.143 29.700 -0.202 0.000 1.108 56 E HN 0.557 nan 8.360 nan 0.000 0.401 57 H N 2.122 121.160 119.070 -0.052 0.000 2.946 57 H HA 0.323 4.879 4.556 0.001 0.000 0.365 57 H C -1.071 174.044 175.328 -0.354 0.000 1.197 57 H CA -0.905 54.999 56.048 -0.240 0.000 1.131 57 H CB 1.478 31.004 29.762 -0.393 0.000 1.849 57 H HN 0.511 nan 8.280 nan 0.000 0.555 58 D N 1.083 121.296 120.400 -0.312 0.000 2.163 58 D HA 0.303 4.943 4.640 0.000 0.000 0.248 58 D C -0.527 175.476 176.300 -0.495 0.000 1.035 58 D CA -0.058 53.787 54.000 -0.258 0.000 0.872 58 D CB 1.573 42.299 40.800 -0.123 0.000 1.183 58 D HN 0.311 nan 8.370 nan 0.000 0.445 59 Y N -0.044 120.276 120.300 0.033 0.000 2.442 59 Y HA 0.175 4.725 4.550 -0.000 0.000 0.344 59 Y C 0.564 176.462 175.900 -0.003 0.000 0.976 59 Y CA -0.972 57.140 58.100 0.020 0.000 1.040 59 Y CB 1.710 40.188 38.460 0.030 0.000 1.228 59 Y HN 0.226 nan 8.280 nan 0.000 0.451 60 E N 2.288 122.565 120.200 0.128 0.000 2.316 60 E HA 0.324 4.674 4.350 0.000 0.000 0.275 60 E C -1.099 175.499 176.600 -0.004 0.000 1.029 60 E CA -0.335 56.090 56.400 0.041 0.000 0.871 60 E CB 0.845 30.555 29.700 0.017 0.000 1.022 60 E HN 0.472 nan 8.360 nan 0.000 0.418 61 V N 5.369 125.260 119.914 -0.038 0.000 2.530 61 V HA 0.181 4.301 4.120 0.000 0.000 0.282 61 V C 0.167 176.139 176.094 -0.203 0.000 1.048 61 V CA 0.075 62.311 62.300 -0.107 0.000 0.997 61 V CB 0.957 32.746 31.823 -0.057 0.000 0.987 61 V HN 0.666 nan 8.190 nan 0.000 0.477 62 K N 3.076 123.216 120.400 -0.435 0.000 2.395 62 K HA 0.836 5.156 4.320 0.000 0.000 0.245 62 K C -1.499 174.810 176.600 -0.484 0.000 1.017 62 K CA -0.868 55.101 56.287 -0.531 0.000 0.852 62 K CB 2.544 34.530 32.500 -0.857 0.000 1.311 62 K HN 0.363 nan 8.250 nan 0.000 0.452 63 V N 1.608 121.403 119.914 -0.199 0.000 2.604 63 V HA 0.191 4.311 4.120 0.000 0.000 0.305 63 V C -0.493 175.721 176.094 0.201 0.000 1.043 63 V CA -0.957 61.351 62.300 0.013 0.000 0.888 63 V CB 1.661 33.492 31.823 0.014 0.000 0.995 63 V HN 0.686 nan 8.190 nan 0.000 0.429 64 E N 4.463 124.842 120.200 0.297 0.000 2.413 64 E HA 0.167 4.518 4.350 0.000 0.000 0.263 64 E C -2.389 174.292 176.600 0.135 0.000 1.015 64 E CA -1.390 55.165 56.400 0.259 0.000 0.916 64 E CB 0.195 30.021 29.700 0.211 0.000 0.947 64 E HN 0.451 nan 8.360 nan 0.000 0.440 65 P HA -0.031 nan 4.420 nan 0.000 0.264 65 P C -0.756 176.564 177.300 0.034 0.000 1.183 65 P CA 0.776 63.911 63.100 0.059 0.000 0.763 65 P CB 0.341 32.070 31.700 0.048 0.000 0.807 66 I N 5.509 126.090 120.570 0.018 0.000 2.418 66 I HA 0.289 4.459 4.170 0.000 0.000 0.287 66 I C -2.221 173.891 176.117 -0.009 0.000 1.008 66 I CA -2.836 58.462 61.300 -0.003 0.000 1.104 66 I CB 2.022 40.014 38.000 -0.013 0.000 1.264 66 I HN 0.120 nan 8.210 nan 0.000 0.438 67 P HA 0.051 nan 4.420 nan 0.000 0.264 67 P C -0.295 176.990 177.300 -0.025 0.000 1.183 67 P CA 0.412 63.500 63.100 -0.019 0.000 0.763 67 P CB 0.134 31.819 31.700 -0.026 0.000 0.807 68 N N 0.158 118.851 118.700 -0.012 0.000 2.708 68 N HA -0.159 4.581 4.740 0.000 0.000 0.251 68 N C -0.640 174.870 175.510 0.000 0.000 1.123 68 N CA 0.665 53.713 53.050 -0.004 0.000 0.739 68 N CB -1.129 37.350 38.487 -0.014 0.000 1.113 68 N HN 0.302 nan 8.380 nan 0.000 0.561 69 I N 0.256 120.826 120.570 -0.001 0.000 2.533 69 I HA 0.285 4.455 4.170 0.000 0.000 0.290 69 I C -0.139 175.983 176.117 0.009 0.000 1.056 69 I CA -0.480 60.822 61.300 0.003 0.000 1.057 69 I CB 1.995 39.990 38.000 -0.009 0.000 1.240 69 I HN -0.026 nan 8.210 nan 0.000 0.423 70 K N 5.905 126.313 120.400 0.013 0.000 2.274 70 K HA 0.557 4.878 4.320 0.000 0.000 0.262 70 K C -0.719 175.887 176.600 0.011 0.000 0.961 70 K CA -0.845 55.450 56.287 0.013 0.000 0.833 70 K CB 2.400 34.909 32.500 0.015 0.000 1.102 70 K HN 0.315 nan 8.250 nan 0.000 0.436 71 I N 4.282 124.858 120.570 0.010 0.000 2.396 71 I HA -0.030 4.140 4.170 0.000 0.000 0.289 71 I C 1.340 177.460 176.117 0.005 0.000 1.056 71 I CA 0.138 61.441 61.300 0.006 0.000 1.365 71 I CB 0.800 38.802 38.000 0.004 0.000 1.407 71 I HN 0.538 nan 8.210 nan 0.000 0.509 72 V N 2.485 122.401 119.914 0.004 0.000 3.621 72 V HA 0.385 4.505 4.120 0.000 0.000 0.263 72 V C 0.470 176.565 176.094 0.001 0.000 1.272 72 V CA 0.244 62.546 62.300 0.004 0.000 1.080 72 V CB 0.190 32.016 31.823 0.006 0.000 0.816 72 V HN 0.810 nan 8.190 nan 0.000 0.451 73 E N -0.043 120.157 120.200 -0.000 0.000 2.354 73 E HA 0.644 4.994 4.350 0.000 0.000 0.283 73 E C -1.921 174.676 176.600 -0.005 0.000 0.938 73 E CA -0.740 55.659 56.400 -0.002 0.000 0.777 73 E CB 2.582 32.282 29.700 -0.000 0.000 1.222 73 E HN 0.420 nan 8.360 nan 0.000 0.423 74 I N 2.568 123.133 120.570 -0.008 0.000 2.478 74 I HA 0.356 4.526 4.170 0.000 0.000 0.287 74 I C -0.717 175.395 176.117 -0.008 0.000 1.042 74 I CA -0.696 60.597 61.300 -0.011 0.000 1.067 74 I CB 2.152 40.138 38.000 -0.023 0.000 1.233 74 I HN 0.290 nan 8.210 nan 0.000 0.431 75 S N 7.663 123.361 115.700 -0.004 0.000 2.594 75 S HA 0.634 5.104 4.470 0.000 0.000 0.296 75 S C -2.737 171.865 174.600 0.004 0.000 1.124 75 S CA -1.379 56.821 58.200 -0.000 0.000 1.011 75 S CB 1.718 64.919 63.200 0.001 0.000 1.016 75 S HN 0.321 nan 8.310 nan 0.000 0.485 76 P HA 0.390 nan 4.420 nan 0.000 0.276 76 P C -0.052 177.247 177.300 -0.000 0.000 1.244 76 P CA -0.515 62.588 63.100 0.004 0.000 0.801 76 P CB 0.885 32.591 31.700 0.010 0.000 1.006 77 R N 0.025 120.524 120.500 -0.002 0.000 2.127 77 R HA 0.156 4.496 4.340 0.000 0.000 0.217 77 R C 0.292 176.591 176.300 -0.002 0.000 1.074 77 R CA 0.771 56.866 56.100 -0.007 0.000 0.991 77 R CB -0.068 30.227 30.300 -0.007 0.000 0.895 77 R HN 0.285 nan 8.270 nan 0.000 0.450 78 V N 1.215 121.134 119.914 0.008 0.000 2.735 78 V HA 0.409 4.529 4.120 0.000 0.000 0.310 78 V C -0.679 175.436 176.094 0.035 0.000 1.061 78 V CA -1.050 61.262 62.300 0.021 0.000 0.913 78 V CB 2.171 33.998 31.823 0.008 0.000 1.005 78 V HN -0.017 nan 8.190 nan 0.000 0.428 79 V N 0.501 120.457 119.914 0.069 0.000 2.656 79 V HA 0.726 4.846 4.120 0.000 0.000 0.307 79 V C -0.269 175.897 176.094 0.119 0.000 1.051 79 V CA -0.363 61.986 62.300 0.083 0.000 0.893 79 V CB 1.765 33.642 31.823 0.089 0.000 0.999 79 V HN 0.782 nan 8.190 nan 0.000 0.426 80 T N 6.731 121.333 114.554 0.079 0.000 2.767 80 T HA 0.740 5.090 4.350 0.000 0.000 0.288 80 T C -0.298 174.465 174.700 0.105 0.000 0.963 80 T CA -0.112 62.031 62.100 0.071 0.000 1.019 80 T CB 0.590 69.469 68.868 0.019 0.000 0.923 80 T HN 0.644 nan 8.240 nan 0.000 0.468 81 L N 2.760 124.086 121.223 0.172 0.000 2.371 81 L HA 0.528 4.868 4.340 0.000 0.000 0.262 81 L C -0.208 176.723 176.870 0.101 0.000 1.006 81 L CA -1.133 53.801 54.840 0.156 0.000 0.818 81 L CB 2.308 44.495 42.059 0.213 0.000 1.354 81 L HN 0.442 nan 8.230 nan 0.000 0.415 82 Q N 2.347 122.173 119.800 0.043 0.000 2.316 82 Q HA 0.659 5.000 4.340 0.000 0.000 0.264 82 Q C -1.342 174.668 176.000 0.016 0.000 0.987 82 Q CA -0.592 55.204 55.803 -0.012 0.000 0.852 82 Q CB 3.060 31.781 28.738 -0.029 0.000 1.287 82 Q HN 0.437 nan 8.270 nan 0.000 0.448 83 L N 1.885 123.112 121.223 0.006 0.000 2.346 83 L HA 0.497 4.837 4.340 0.000 0.000 0.276 83 L C -0.502 176.357 176.870 -0.018 0.000 1.006 83 L CA -0.426 54.428 54.840 0.024 0.000 0.817 83 L CB 1.944 44.048 42.059 0.075 0.000 1.272 83 L HN 0.587 nan 8.230 nan 0.000 0.421 84 E N 1.461 121.666 120.200 0.008 0.000 2.234 84 E HA 0.331 4.681 4.350 0.000 0.000 0.266 84 E C -1.225 175.429 176.600 0.090 0.000 0.877 84 E CA -0.941 55.470 56.400 0.018 0.000 0.758 84 E CB 1.767 31.500 29.700 0.055 0.000 1.170 84 E HN 0.424 nan 8.360 nan 0.000 0.415 85 H N 1.515 120.612 119.070 0.044 0.000 2.707 85 H HA 0.105 4.661 4.556 -0.000 0.000 0.359 85 H C 0.191 175.588 175.328 0.115 0.000 1.113 85 H CA 0.402 56.467 56.048 0.028 0.000 1.422 85 H CB 0.414 30.192 29.762 0.026 0.000 1.443 85 H HN 0.503 nan 8.280 nan 0.000 0.591 86 H N 0.000 119.148 119.070 0.130 0.000 2.539 86 H HA 0.000 4.556 4.556 0.001 0.000 0.296 86 H CA 0.000 56.083 56.048 0.058 0.000 1.023 86 H CB 0.000 29.777 29.762 0.024 0.000 1.292 86 H HN 0.000 nan 8.280 nan 0.000 0.496